1-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one

C32H36ClF3N6O3 — CID 22293895

IUPAC1-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one
SMILESCC(=O)N1CCc2c(c(-c3ccc(Cl)c(C)c3)nn2CC(O)CN2CCC(n3c(=O)n(CC(F)(F)F)c4ccccc43)CC2)C1
InChIInChI=1S/C32H36ClF3N6O3/c1-20-15-22(7-8-26(20)33)30-25-18-39(21(2)43)14-11-27(25)41(37-30)17-24(44)16-38-12-9-23(10-13-38)42-29-6-4-3-5-28(29)40(31(42)45)19-32(34,35)36/h3-8,15,23-24,44H,9-14,16-19H2,1-2H3
InChIKeyCAKRTQAWMXWYGV-UHFFFAOYSA-N
MW645.13 g/mol
LogP4.79
Rot. Bonds7

About 1-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one

1-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one (PubChem CID 22293895) has the molecular formula C32H36ClF3N6O3 and a molecular weight of 645.13 g/mol. Its IUPAC name is 1-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one.

Molecular Properties

Compound Name1-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one
PubChem CID22293895
Molecular FormulaC32H36ClF3N6O3
Molecular Weight645.13 g/mol
Exact Mass644.25
IUPAC Name1-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one
SMILESCC(=O)N1CCc2c(c(-c3ccc(Cl)c(C)c3)nn2CC(O)CN2CCC(n3c(=O)n(CC(F)(F)F)c4ccccc43)CC2)C1
InChIInChI=1S/C32H36ClF3N6O3/c1-20-15-22(7-8-26(20)33)30-25-18-39(21(2)43)14-11-27(25)41(37-30)17-24(44)16-38-12-9-23(10-13-38)42-29-6-4-3-5-28(29)40(31(42)45)19-32(34,35)36/h3-8,15,23-24,44H,9-14,16-19H2,1-2H3
InChIKeyCAKRTQAWMXWYGV-UHFFFAOYSA-N
XLogP4.79
TPSA88.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.13
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-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-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one?
The IUPAC name of 1-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one (CID 22293895) is 1-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one.
What is the SMILES notation for 1-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one?
The canonical SMILES for 1-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one is CC(=O)N1CCc2c(c(-c3ccc(Cl)c(C)c3)nn2CC(O)CN2CCC(n3c(=O)n(CC(F)(F)F)c4ccccc43)CC2)C1.
What is the InChIKey of 1-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one?
The InChIKey is CAKRTQAWMXWYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClF3N6O3/c1-20-15-22(7-8-26(20)33)30-25-18-39(21(2)43)14-11-27(25)41(37-30)17-24(44)16-38-12-9-23(10-13-38)42-29-6-4-3-5-28(29)40(31(42)45)19-32(34,35)36/h3-8,15,23-24,44H,9-14,16-19H2,1-2H3.
What are the key properties of 1-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one?
1-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one has a molecular weight of 645.13 g/mol, XLogP of 4.79, 7 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-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one is sourced from PubChem (CID 22293895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).