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

C27H22ClF3N4O3 — CID 129031829

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

3-[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one (PubChem CID 129031829) has the molecular formula C27H22ClF3N4O3 and a molecular weight of 542.95 g/mol. Its IUPAC name is 3-[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one.

Molecular Properties

• Compound Name: 3-[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one
• PubChem CID: 129031829
• Molecular Formula: C27H22ClF3N4O3
• Molecular Weight: 542.95 g/mol
• Exact Mass: 542.13
• IUPAC Name: 3-[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one
• SMILES: C=CC(=O)N1CCC(n2c(=O)n(-c3ccc(OCc4cccc(C(F)(F)F)c4)c(Cl)c3)c3cnccc32)C1
• InChI: InChI=1S/C27H22ClF3N4O3/c1-2-25(36)33-11-9-20(15-33)35-22-8-10-32-14-23(22)34(26(35)37)19-6-7-24(21(28)13-19)38-16-17-4-3-5-18(12-17)27(29,30)31/h2-8,10,12-14,20H,1,9,11,15-16H2
• InChIKey: ZPCMWGVHRJANEF-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 69.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.95
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one?

The IUPAC name of 3-[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one (CID 129031829) is 3-[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one.

What is the SMILES notation for 3-[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one?

The canonical SMILES for 3-[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one is C=CC(=O)N1CCC(n2c(=O)n(-c3ccc(OCc4cccc(C(F)(F)F)c4)c(Cl)c3)c3cnccc32)C1.

What is the InChIKey of 3-[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one?

The InChIKey is ZPCMWGVHRJANEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF3N4O3/c1-2-25(36)33-11-9-20(15-33)35-22-8-10-32-14-23(22)34(26(35)37)19-6-7-24(21(28)13-19)38-16-17-4-3-5-18(12-17)27(29,30)31/h2-8,10,12-14,20H,1,9,11,15-16H2.

What are the key properties of 3-[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one?

3-[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1-(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-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 129031829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).