N-[[4-[5-(2-aminophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide

C31H24FN7O — CID 58344965

About N-[[4-[5-(2-aminophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide

N-[[4-[5-(2-aminophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide (PubChem CID 58344965) has the molecular formula C31H24FN7O and a molecular weight of 529.58 g/mol. Its IUPAC name is N-[[4-[5-(2-aminophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide.

Molecular Properties

• Compound Name: N-[[4-[5-(2-aminophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide
• PubChem CID: 58344965
• Molecular Formula: C31H24FN7O
• Molecular Weight: 529.58 g/mol
• Exact Mass: 529.20
• IUPAC Name: N-[[4-[5-(2-aminophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide
• SMILES: Nc1ccccc1-c1ccc2nc(-c3cccnc3N)n(-c3ccc(CNC(=O)c4cccc(F)c4)cc3)c2n1
• InChI: InChI=1S/C31H24FN7O/c32-21-6-3-5-20(17-21)31(40)36-18-19-10-12-22(13-11-19)39-29(24-8-4-16-35-28(24)34)38-27-15-14-26(37-30(27)39)23-7-1-2-9-25(23)33/h1-17H,18,33H2,(H2,34,35)(H,36,40)
• InChIKey: SMQWHIUANKFIKD-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 124.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.58
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(2-aminophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide?

The IUPAC name of N-[[4-[5-(2-aminophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide (CID 58344965) is N-[[4-[5-(2-aminophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide.

What is the SMILES notation for N-[[4-[5-(2-aminophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide?

The canonical SMILES for N-[[4-[5-(2-aminophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide is Nc1ccccc1-c1ccc2nc(-c3cccnc3N)n(-c3ccc(CNC(=O)c4cccc(F)c4)cc3)c2n1.

What is the InChIKey of N-[[4-[5-(2-aminophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide?

The InChIKey is SMQWHIUANKFIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24FN7O/c32-21-6-3-5-20(17-21)31(40)36-18-19-10-12-22(13-11-19)39-29(24-8-4-16-35-28(24)34)38-27-15-14-26(37-30(27)39)23-7-1-2-9-25(23)33/h1-17H,18,33H2,(H2,34,35)(H,36,40).

What are the key properties of N-[[4-[5-(2-aminophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide?

N-[[4-[5-(2-aminophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide has a molecular weight of 529.58 g/mol, XLogP of 5.38, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[5-(2-aminophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide is sourced from PubChem (CID 58344965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).