| Drug Name |
PMID28270010-Compound-Figure16-b-2
|
| Drug Type |
Small molecular drug
|
| Structure |
|
 |
|
3D MOL
|
2D MOL
|
| #Ro5 Violations (Lipinski): 0 |
Molecular Weight (mw) |
498.5 |
|
| Logarithm of the Partition Coefficient (xlogp) |
3.6 |
| Rotatable Bond Count (rotbonds) |
7 |
| Hydrogen Bond Donor Count (hbonddonor) |
2 |
| Hydrogen Bond Acceptor Count (hbondacc) |
7 |
| Chemical Identifiers |
- Formula
- C25H25F3N6O2
- IUPAC Name
1-[[5-(methoxymethyl)-2-(trifluoromethyl)phenyl]methyl]-3-[4-methyl-5-(1-methylpyrazol-4-yl)-2-phenylpyrazol-3-yl]urea - Canonical SMILES
-
CC1=C(N(N=C1C2=CN(N=C2)C)C3=CC=CC=C3)NC(=O)NCC4=C(C=CC(=C4)COC)C(F)(F)F
- InChI
-
InChI=1S/C25H25F3N6O2/c1-16-22(19-13-30-33(2)14-19)32-34(20-7-5-4-6-8-20)23(16)31-24(35)29-12-18-11-17(15-36-3)9-10-21(18)25(26,27)28/h4-11,13-14H,12,15H2,1-3H3,(H2,29,31,35)
- InChIKey
-
SBSBZPNKXQZAIG-UHFFFAOYSA-N
|
| Cross-matching ID |
- PubChem CID
- 76071100
- TTD ID
- D0YM2S
|
|
|
|
|
|
|
|
