| Drug Name |
US9073931, E1
|
| Synonyms |
CHEMBL3673668; SCHEMBL15273071; UVRFHLLVIGMMMM-UHFFFAOYSA-N; BDBM168072; US9073931, E1; 1-(2-(1-isopropyl-7-(methylsulfonyl)-3,4-dihydrobenzo[4,5]imidazo[1,2-a]pyrazin-2(1H)-yl)-4-(trifluoromethyl)pyrimidin-5-yl)ethanone
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| Drug Type |
Small molecular drug
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| Structure |
|
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|
3D MOL
|
2D MOL
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| #Ro5 Violations (Lipinski): 0 |
Molecular Weight (mw) |
481.5 |
|
| Logarithm of the Partition Coefficient (xlogp) |
2.6 |
| Rotatable Bond Count (rotbonds) |
4 |
| Hydrogen Bond Donor Count (hbonddonor) |
0 |
| Hydrogen Bond Acceptor Count (hbondacc) |
10 |
| Chemical Identifiers |
- Formula
- C21H22F3N5O3S
- IUPAC Name
1-[2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]ethanone - Canonical SMILES
-
CC(C)C1C2=NC3=C(N2CCN1C4=NC=C(C(=N4)C(F)(F)F)C(=O)C)C=C(C=C3)S(=O)(=O)C
- InChI
-
InChI=1S/C21H22F3N5O3S/c1-11(2)17-19-26-15-6-5-13(33(4,31)32)9-16(15)28(19)7-8-29(17)20-25-10-14(12(3)30)18(27-20)21(22,23)24/h5-6,9-11,17H,7-8H2,1-4H3
- InChIKey
-
UVRFHLLVIGMMMM-UHFFFAOYSA-N
|
| Cross-matching ID |
- PubChem CID
- 71735986
- TTD ID
- D07QYV
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