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Structure
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|
| Relationships |
Total Number of functionally related protein(s) :
2
Total Number of Articles : 1
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| PubChem |
117072551
|
| Molecular Formula |
C22H20Cl2F2N6O3 |
| SMILES |
CCN([C@H]1CN(N=C1C2=CC(=C(C=C2)Cl)Cl)C(=NC3=CC(=CC=C3)OC(F)F)NC#N)C(=O)CO |
| InChI |
InChI=1S/C22H20Cl2F2N6O3/c1-2-31(19(34)11-33)18-10-32(30-20(18)13-6-7-16(23)17(24)8-13)22(28-12-27)29-14-4-3-5-15(9-14)35-21(25)26/h3-9,18,21,33H,2,10-11H2,1H3,(H,28,29)/t18-/m0/s1 |
| synonyms |
- BAY-598
- 1906919-67-2
- BAY 598 - Bio-X
- CHEMBL3818617
- 1906919-67-2 (S-isomer)
- (S,E)-N-(1-(N'-cyano-N-(3-(difluoromethoxy)phenyl)carbamimidoyl)-3-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl)-N-ethyl-2-hydroxyacetamide
- (S)-N-(1-(N-Cyano-N'-(3-(difluoromethoxy)phenyl)carbamimidoyl)-3-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl)-N-ethyl-2-hydroxyacetamide
- (S,Z)-N-(1-(N-cyano-N'-(3-(difluoromethoxy)phenyl)carbamimidoyl)-3-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl)-N-ethyl-2-hydroxyacetamide
- BAY 598
- BAY598
- GTPL8953
- SCHEMBL25634682
- OTTJIRVZJJGFTK-SFHVURJKSA-N
- EX-A1835
- BDBM50180955
- AKOS037649045
- NCGC00387309-01
- AC-31567
- BB163668
- BS-16389
- HY-19546
- CS-0015642
- A936826
- Q27074893
- (S)-N-(1-(N'-Cyano-N-(3-(difluoromethoxy)phenyl)carbamimidoyl)-3-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl)-N-ethyl-2-hydroxyacetamide
- (S,E)-N-(1-(N-cyano-N'-(3-(difluoromethoxy)phenyl)carbamimidoyl)-3-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl)-N-ethyl-2-hydroxyacetamide
- N-[(4S)-1-[(Z)-N'-cyano-N-[3-(difluoromethoxy)phenyl]carbamimidoyl]-3-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]-N-ethyl-2-hydroxyacetamide
- N-[(4S)-2-[N-cyano-N'-[3-(difluoromethoxy)phenyl]carbamimidoyl]-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide
Click to show/hide the synonyms
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| Properties |
| Property |
Value |
| MW |
525.3 g/mol |
| HBD |
2 |
| HBA |
8 |
| Rotatable Bond Count |
9 |
| Exact Mass |
524.0942002 g/mol |
| Monoisotopic Mass |
524.0942002 g/mol |
| Heavy Atom Count |
35 |
| Isotope Atom Count |
0 |
| Atom Stereo Count |
1 |
| Covalent Unit Count |
1 |
| Complexity |
854 |
| xlogp |
4.4 |
| Topological Polar Surface Area |
114 |
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