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

C27H24ClFN4O3 — CID 159836937

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

3-[3-chloro-4-[(3-fluoro-5-methylphenyl)methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one (PubChem CID 159836937) has the molecular formula C27H24ClFN4O3 and a molecular weight of 506.97 g/mol. Its IUPAC name is 3-[3-chloro-4-[(3-fluoro-5-methylphenyl)methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one.

Molecular Properties

• Compound Name: 3-[3-chloro-4-[(3-fluoro-5-methylphenyl)methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
• PubChem CID: 159836937
• Molecular Formula: C27H24ClFN4O3
• Molecular Weight: 506.97 g/mol
• Exact Mass: 506.15
• IUPAC Name: 3-[3-chloro-4-[(3-fluoro-5-methylphenyl)methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
• SMILES: C=CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(OCc4cc(C)cc(F)c4)c(Cl)c3)c3cnccc32)C1
• InChI: InChI=1S/C27H24ClFN4O3/c1-3-26(34)31-9-7-21(15-31)33-23-6-8-30-14-24(23)32(27(33)35)20-4-5-25(22(28)13-20)36-16-18-10-17(2)11-19(29)12-18/h3-6,8,10-14,21H,1,7,9,15-16H2,2H3/t21-/m1/s1
• InChIKey: LIFPSCDGYIDDQP-OAQYLSRUSA-N
• XLogP: 4.83
• TPSA: 69.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.97
LogP ≤ 5	4.83
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-fluoro-5-methylphenyl)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-[(3-fluoro-5-methylphenyl)methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one (CID 159836937) is 3-[3-chloro-4-[(3-fluoro-5-methylphenyl)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-[(3-fluoro-5-methylphenyl)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-[(3-fluoro-5-methylphenyl)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(OCc4cc(C)cc(F)c4)c(Cl)c3)c3cnccc32)C1.

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

The InChIKey is LIFPSCDGYIDDQP-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H24ClFN4O3/c1-3-26(34)31-9-7-21(15-31)33-23-6-8-30-14-24(23)32(27(33)35)20-4-5-25(22(28)13-20)36-16-18-10-17(2)11-19(29)12-18/h3-6,8,10-14,21H,1,7,9,15-16H2,2H3/t21-/m1/s1.

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

3-[3-chloro-4-[(3-fluoro-5-methylphenyl)methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one has a molecular weight of 506.97 g/mol, XLogP of 4.83, 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-fluoro-5-methylphenyl)methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 159836937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).