| Drug Name |
US9656955, Example 540
|
| Synonyms |
SCHEMBL16032646; BDBM309019; US9656955, Example 540; (3R,4S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-fluorophenyl)-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]pyrrolidin-3-amine |
| Drug Type |
Small molecular drug
|
| Structure |
|
 |
|
3D MOL
|
2D MOL
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| #Ro5 Violations (Lipinski): 1 |
Molecular Weight (mw) |
502.9 |
|
| Logarithm of the Partition Coefficient (xlogp) |
4.4 |
| Rotatable Bond Count (rotbonds) |
5 |
| Hydrogen Bond Donor Count (hbonddonor) |
1 |
| Hydrogen Bond Acceptor Count (hbondacc) |
9 |
| Chemical Identifiers |
- Formula
- C21H19ClF4N4O2S
- IUPAC Name
(3R,4S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine - Canonical SMILES
-
CN1C=C(N=C1)S(=O)(=O)N2C[C@@H]([C@H](C2)NC3=CC(=C(C=C3)Cl)C(F)(F)F)C4=CC=C(C=C4)F
- InChI
-
InChI=1S/C21H19ClF4N4O2S/c1-29-11-20(27-12-29)33(31,32)30-9-16(13-2-4-14(23)5-3-13)19(10-30)28-15-6-7-18(22)17(8-15)21(24,25)26/h2-8,11-12,16,19,28H,9-10H2,1H3/t16-,19+/m1/s1
- InChIKey
-
VSJNRQGUSYDZJE-APWZRJJASA-N
|
| Cross-matching ID |
- PubChem CID
- 86295651
- TTD ID
- D0BJ3R
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