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

C26H22ClFN4O3 — CID 160656312

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

3-[3-chloro-4-(3-fluoro-5-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one (PubChem CID 160656312) has the molecular formula C26H22ClFN4O3 and a molecular weight of 492.94 g/mol. Its IUPAC name is 3-[3-chloro-4-(3-fluoro-5-methylphenoxy)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-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
• PubChem CID: 160656312
• Molecular Formula: C26H22ClFN4O3
• Molecular Weight: 492.94 g/mol
• Exact Mass: 492.14
• IUPAC Name: 3-[3-chloro-4-(3-fluoro-5-methylphenoxy)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(Oc4cc(C)cc(F)c4)c(Cl)c3)c3cnccc32)C1
• InChI: InChI=1S/C26H22ClFN4O3/c1-3-25(33)30-9-7-19(15-30)32-22-6-8-29-14-23(22)31(26(32)34)18-4-5-24(21(27)13-18)35-20-11-16(2)10-17(28)12-20/h3-6,8,10-14,19H,1,7,9,15H2,2H3/t19-/m1/s1
• InChIKey: NHTXIMHWWXKMAK-LJQANCHMSA-N
• XLogP: 5.04
• TPSA: 69.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.94
LogP ≤ 5	5.04
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-methylphenoxy)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-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one (CID 160656312) is 3-[3-chloro-4-(3-fluoro-5-methylphenoxy)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-methylphenoxy)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-methylphenoxy)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(Oc4cc(C)cc(F)c4)c(Cl)c3)c3cnccc32)C1.

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

The InChIKey is NHTXIMHWWXKMAK-LJQANCHMSA-N. The full InChI is InChI=1S/C26H22ClFN4O3/c1-3-25(33)30-9-7-19(15-30)32-22-6-8-29-14-23(22)31(26(32)34)18-4-5-24(21(27)13-18)35-20-11-16(2)10-17(28)12-20/h3-6,8,10-14,19H,1,7,9,15H2,2H3/t19-/m1/s1.

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

3-[3-chloro-4-(3-fluoro-5-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one has a molecular weight of 492.94 g/mol, XLogP of 5.04, 5 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-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 160656312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).