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

C26H22F2N4O3 — CID 129051841

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

3-[4-[(2,4-difluorophenyl)methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one (PubChem CID 129051841) has the molecular formula C26H22F2N4O3 and a molecular weight of 476.48 g/mol. Its IUPAC name is 3-[4-[(2,4-difluorophenyl)methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one.

Molecular Properties

• Compound Name: 3-[4-[(2,4-difluorophenyl)methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
• PubChem CID: 129051841
• Molecular Formula: C26H22F2N4O3
• Molecular Weight: 476.48 g/mol
• Exact Mass: 476.17
• IUPAC Name: 3-[4-[(2,4-difluorophenyl)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(OCc4ccc(F)cc4F)cc3)c3cnccc32)C1
• InChI: InChI=1S/C26H22F2N4O3/c1-2-25(33)30-12-10-20(15-30)32-23-9-11-29-14-24(23)31(26(32)34)19-5-7-21(8-6-19)35-16-17-3-4-18(27)13-22(17)28/h2-9,11,13-14,20H,1,10,12,15-16H2/t20-/m1/s1
• InChIKey: SDMIHBASBOMITJ-HXUWFJFHSA-N
• XLogP: 4.00
• TPSA: 69.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.48
LogP ≤ 5	4.00
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-[4-[(2,4-difluorophenyl)methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?

The IUPAC name of 3-[4-[(2,4-difluorophenyl)methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one (CID 129051841) is 3-[4-[(2,4-difluorophenyl)methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one.

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

The canonical SMILES for 3-[4-[(2,4-difluorophenyl)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(F)cc4F)cc3)c3cnccc32)C1.

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

The InChIKey is SDMIHBASBOMITJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H22F2N4O3/c1-2-25(33)30-12-10-20(15-30)32-23-9-11-29-14-24(23)31(26(32)34)19-5-7-21(8-6-19)35-16-17-3-4-18(27)13-22(17)28/h2-9,11,13-14,20H,1,10,12,15-16H2/t20-/m1/s1.

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

3-[4-[(2,4-difluorophenyl)methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one has a molecular weight of 476.48 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2,4-difluorophenyl)methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 129051841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).