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

C26H23FN4O3 — CID 129032107

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

3-[4-(2-fluoro-3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one (PubChem CID 129032107) has the molecular formula C26H23FN4O3 and a molecular weight of 458.49 g/mol. Its IUPAC name is 3-[4-(2-fluoro-3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one.

Molecular Properties

• Compound Name: 3-[4-(2-fluoro-3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
• PubChem CID: 129032107
• Molecular Formula: C26H23FN4O3
• Molecular Weight: 458.49 g/mol
• Exact Mass: 458.18
• IUPAC Name: 3-[4-(2-fluoro-3-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(Oc4cccc(C)c4F)cc3)c3cnccc32)C1
• InChI: InChI=1S/C26H23FN4O3/c1-3-24(32)29-14-12-19(16-29)31-21-11-13-28-15-22(21)30(26(31)33)18-7-9-20(10-8-18)34-23-6-4-5-17(2)25(23)27/h3-11,13,15,19H,1,12,14,16H2,2H3/t19-/m1/s1
• InChIKey: YILJGYGYFIMHGU-LJQANCHMSA-N
• XLogP: 4.39
• TPSA: 69.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.49
LogP ≤ 5	4.39
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-fluoro-3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?

The IUPAC name of 3-[4-(2-fluoro-3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one (CID 129032107) is 3-[4-(2-fluoro-3-methylphenoxy)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-fluoro-3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?

The canonical SMILES for 3-[4-(2-fluoro-3-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(Oc4cccc(C)c4F)cc3)c3cnccc32)C1.

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

The InChIKey is YILJGYGYFIMHGU-LJQANCHMSA-N. The full InChI is InChI=1S/C26H23FN4O3/c1-3-24(32)29-14-12-19(16-29)31-21-11-13-28-15-22(21)30(26(31)33)18-7-9-20(10-8-18)34-23-6-4-5-17(2)25(23)27/h3-11,13,15,19H,1,12,14,16H2,2H3/t19-/m1/s1.

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

3-[4-(2-fluoro-3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one has a molecular weight of 458.49 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2-fluoro-3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 129032107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).