3-[3-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one

C27H22ClF3N4O3 — CID 129032065

IUPAC3-[3-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
SMILESC=CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(OCc4ccc(C(F)(F)F)cc4)c(Cl)c3)c3cnccc32)C1
InChIInChI=1S/C27H22ClF3N4O3/c1-2-25(36)33-12-10-20(15-33)35-22-9-11-32-14-23(22)34(26(35)37)19-7-8-24(21(28)13-19)38-16-17-3-5-18(6-4-17)27(29,30)31/h2-9,11,13-14,20H,1,10,12,15-16H2/t20-/m1/s1
InChIKeyFPKPQUJKZPUOQG-HXUWFJFHSA-N
MW542.95 g/mol
LogP5.40
Rot. Bonds6

About 3-[3-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one

3-[3-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one (PubChem CID 129032065) has the molecular formula C27H22ClF3N4O3 and a molecular weight of 542.95 g/mol. Its IUPAC name is 3-[3-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[3-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
PubChem CID129032065
Molecular FormulaC27H22ClF3N4O3
Molecular Weight542.95 g/mol
Exact Mass542.13
IUPAC Name3-[3-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
SMILESC=CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(OCc4ccc(C(F)(F)F)cc4)c(Cl)c3)c3cnccc32)C1
InChIInChI=1S/C27H22ClF3N4O3/c1-2-25(36)33-12-10-20(15-33)35-22-9-11-32-14-23(22)34(26(35)37)19-7-8-24(21(28)13-19)38-16-17-3-5-18(6-4-17)27(29,30)31/h2-9,11,13-14,20H,1,10,12,15-16H2/t20-/m1/s1
InChIKeyFPKPQUJKZPUOQG-HXUWFJFHSA-N
XLogP5.40
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.95
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[3-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-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 3-[3-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[3-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one (CID 129032065) is 3-[3-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 3-[3-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[3-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one is C=CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(OCc4ccc(C(F)(F)F)cc4)c(Cl)c3)c3cnccc32)C1.
What is the InChIKey of 3-[3-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?
The InChIKey is FPKPQUJKZPUOQG-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H22ClF3N4O3/c1-2-25(36)33-12-10-20(15-33)35-22-9-11-32-14-23(22)34(26(35)37)19-7-8-24(21(28)13-19)38-16-17-3-5-18(6-4-17)27(29,30)31/h2-9,11,13-14,20H,1,10,12,15-16H2/t20-/m1/s1.
What are the key properties of 3-[3-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?
3-[3-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one has a molecular weight of 542.95 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 129032065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).