| Drug Name |
US9073931, E2
|
| Synonyms |
SCHEMBL15273082; CHEMBL3673669; LOFRRPNYSLDHRM-UHFFFAOYSA-N; BDBM168073; US9073931, E2; 2-(2-(1-isopropyl-7-(methylsulfonyl)-3,4-dihydrobenzo[4,5]imidazo[1,2-a]pyrazin-2(1H)-yl)-4-(trifluoromethyl)pyrimidin-5-yl)propan-2-ol
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| Drug Type |
Small molecular drug
|
| Structure |
|
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|
3D MOL
|
2D MOL
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| #Ro5 Violations (Lipinski): 0 |
Molecular Weight (mw) |
497.5 |
|
| Logarithm of the Partition Coefficient (xlogp) |
2.6 |
| Rotatable Bond Count (rotbonds) |
4 |
| Hydrogen Bond Donor Count (hbonddonor) |
1 |
| Hydrogen Bond Acceptor Count (hbondacc) |
10 |
| Chemical Identifiers |
- Formula
- C22H26F3N5O3S
- IUPAC Name
2-[2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol - Canonical SMILES
-
CC(C)C1C2=NC3=C(N2CCN1C4=NC=C(C(=N4)C(F)(F)F)C(C)(C)O)C=C(C=C3)S(=O)(=O)C
- InChI
-
InChI=1S/C22H26F3N5O3S/c1-12(2)17-19-27-15-7-6-13(34(5,32)33)10-16(15)29(19)8-9-30(17)20-26-11-14(21(3,4)31)18(28-20)22(23,24)25/h6-7,10-12,17,31H,8-9H2,1-5H3
- InChIKey
-
LOFRRPNYSLDHRM-UHFFFAOYSA-N
|
| Cross-matching ID |
- PubChem CID
- 71735987
- TTD ID
- D03UAE
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