1-[1-[3-[5-acetyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-3-methylbenzimidazol-2-one

C31H35F3N6O3 — CID 22293600

IUPAC1-[1-[3-[5-acetyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-3-methylbenzimidazol-2-one
SMILESCC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(n3c(=O)n(C)c4ccccc43)CC2)C1
InChIInChI=1S/C31H35F3N6O3/c1-20(41)38-16-13-26-25(19-38)29(21-7-9-22(10-8-21)31(32,33)34)35-39(26)18-24(42)17-37-14-11-23(12-15-37)40-28-6-4-3-5-27(28)36(2)30(40)43/h3-10,23-24,42H,11-19H2,1-2H3
InChIKeyFBKHZLPEOSPGLO-UHFFFAOYSA-N
MW596.65 g/mol
LogP3.82
Rot. Bonds6

About 1-[1-[3-[5-acetyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-3-methylbenzimidazol-2-one

1-[1-[3-[5-acetyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-3-methylbenzimidazol-2-one (PubChem CID 22293600) has the molecular formula C31H35F3N6O3 and a molecular weight of 596.65 g/mol. Its IUPAC name is 1-[1-[3-[5-acetyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-3-methylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[1-[3-[5-acetyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-3-methylbenzimidazol-2-one
PubChem CID22293600
Molecular FormulaC31H35F3N6O3
Molecular Weight596.65 g/mol
Exact Mass596.27
IUPAC Name1-[1-[3-[5-acetyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-3-methylbenzimidazol-2-one
SMILESCC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(n3c(=O)n(C)c4ccccc43)CC2)C1
InChIInChI=1S/C31H35F3N6O3/c1-20(41)38-16-13-26-25(19-38)29(21-7-9-22(10-8-21)31(32,33)34)35-39(26)18-24(42)17-37-14-11-23(12-15-37)40-28-6-4-3-5-27(28)36(2)30(40)43/h3-10,23-24,42H,11-19H2,1-2H3
InChIKeyFBKHZLPEOSPGLO-UHFFFAOYSA-N
XLogP3.82
TPSA88.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.65
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[1-[3-[5-acetyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-3-methylbenzimidazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[5-acetyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-3-methylbenzimidazol-2-one?
The IUPAC name of 1-[1-[3-[5-acetyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-3-methylbenzimidazol-2-one (CID 22293600) is 1-[1-[3-[5-acetyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-3-methylbenzimidazol-2-one.
What is the SMILES notation for 1-[1-[3-[5-acetyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-3-methylbenzimidazol-2-one?
The canonical SMILES for 1-[1-[3-[5-acetyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-3-methylbenzimidazol-2-one is CC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(n3c(=O)n(C)c4ccccc43)CC2)C1.
What is the InChIKey of 1-[1-[3-[5-acetyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-3-methylbenzimidazol-2-one?
The InChIKey is FBKHZLPEOSPGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N6O3/c1-20(41)38-16-13-26-25(19-38)29(21-7-9-22(10-8-21)31(32,33)34)35-39(26)18-24(42)17-37-14-11-23(12-15-37)40-28-6-4-3-5-27(28)36(2)30(40)43/h3-10,23-24,42H,11-19H2,1-2H3.
What are the key properties of 1-[1-[3-[5-acetyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-3-methylbenzimidazol-2-one?
1-[1-[3-[5-acetyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-3-methylbenzimidazol-2-one has a molecular weight of 596.65 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[5-acetyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-3-methylbenzimidazol-2-one is sourced from PubChem (CID 22293600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).