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

C25H20F2N4O3 — CID 129032038

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

3-[3-fluoro-4-(3-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one (PubChem CID 129032038) has the molecular formula C25H20F2N4O3 and a molecular weight of 462.46 g/mol. Its IUPAC name is 3-[3-fluoro-4-(3-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one.

Molecular Properties

• Compound Name: 3-[3-fluoro-4-(3-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
• PubChem CID: 129032038
• Molecular Formula: C25H20F2N4O3
• Molecular Weight: 462.46 g/mol
• Exact Mass: 462.15
• IUPAC Name: 3-[3-fluoro-4-(3-fluorophenoxy)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(F)c4)c(F)c3)c3cnccc32)C1
• InChI: InChI=1S/C25H20F2N4O3/c1-2-24(32)29-11-9-18(15-29)31-21-8-10-28-14-22(21)30(25(31)33)17-6-7-23(20(27)13-17)34-19-5-3-4-16(26)12-19/h2-8,10,12-14,18H,1,9,11,15H2/t18-/m1/s1
• InChIKey: PRYWXZVRFOFQHU-GOSISDBHSA-N
• XLogP: 4.22
• 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	462.46
LogP ≤ 5	4.22
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-fluoro-4-(3-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?

The IUPAC name of 3-[3-fluoro-4-(3-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one (CID 129032038) is 3-[3-fluoro-4-(3-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one.

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

The canonical SMILES for 3-[3-fluoro-4-(3-fluorophenoxy)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(F)c4)c(F)c3)c3cnccc32)C1.

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

The InChIKey is PRYWXZVRFOFQHU-GOSISDBHSA-N. The full InChI is InChI=1S/C25H20F2N4O3/c1-2-24(32)29-11-9-18(15-29)31-21-8-10-28-14-22(21)30(25(31)33)17-6-7-23(20(27)13-17)34-19-5-3-4-16(26)12-19/h2-8,10,12-14,18H,1,9,11,15H2/t18-/m1/s1.

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

3-[3-fluoro-4-(3-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one has a molecular weight of 462.46 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-fluoro-4-(3-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 129032038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).