| Drug Name |
67S
|
| Synonyms |
CHEMBL3814206; {2-[(2r)-4-[4-(Hydroxymethyl)-3-(Methylsulfonyl)phenyl]-2-(Propan-2-Yl)piperazin-1-Yl]-4-(Trifluoromethyl)pyrimidin-5-Yl}methanol; SCHEMBL17519333; BDBM50177015; 67S |
| Drug Type |
Small molecular drug
|
| Structure |
|
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|
3D MOL
|
2D MOL
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| #Ro5 Violations (Lipinski): 1 |
Molecular Weight (mw) |
488.5 |
|
| Logarithm of the Partition Coefficient (xlogp) |
2 |
| Rotatable Bond Count (rotbonds) |
6 |
| Hydrogen Bond Donor Count (hbonddonor) |
2 |
| Hydrogen Bond Acceptor Count (hbondacc) |
11 |
| Chemical Identifiers |
- Formula
- C21H27F3N4O4S
- IUPAC Name
[4-[(3R)-4-[5-(hydroxymethyl)-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methanol - Canonical SMILES
-
CC(C)[C@@H]1CN(CCN1C2=NC=C(C(=N2)C(F)(F)F)CO)C3=CC(=C(C=C3)CO)S(=O)(=O)C
- InChI
-
InChI=1S/C21H27F3N4O4S/c1-13(2)17-10-27(16-5-4-14(11-29)18(8-16)33(3,31)32)6-7-28(17)20-25-9-15(12-30)19(26-20)21(22,23)24/h4-5,8-9,13,17,29-30H,6-7,10-12H2,1-3H3/t17-/m0/s1
- InChIKey
-
FPVIRRAMNBCEDK-KRWDZBQOSA-N
|
| Cross-matching ID |
- PubChem CID
- 91827457
- TTD ID
- D0W1XE
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