4-[[2-[4-[2-[[4-(5-cyano-2-pyridinyl)phenyl]methoxy]ethyl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid

C41H31N5O3 — CID 175664951

About 4-[[2-[4-[2-[[4-(5-cyano-2-pyridinyl)phenyl]methoxy]ethyl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid

4-[[2-[4-[2-[[4-(5-cyano-2-pyridinyl)phenyl]methoxy]ethyl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid (PubChem CID 175664951) has the molecular formula C41H31N5O3 and a molecular weight of 641.73 g/mol. Its IUPAC name is 4-[[2-[4-[2-[[4-(5-cyano-2-pyridinyl)phenyl]methoxy]ethyl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[4-[2-[[4-(5-cyano-2-pyridinyl)phenyl]methoxy]ethyl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid
• PubChem CID: 175664951
• Molecular Formula: C41H31N5O3
• Molecular Weight: 641.73 g/mol
• Exact Mass: 641.24
• IUPAC Name: 4-[[2-[4-[2-[[4-(5-cyano-2-pyridinyl)phenyl]methoxy]ethyl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid
• SMILES: N#Cc1ccc(-c2ccc(COCCc3ccc(-c4nc5cc(-c6ccccc6)ccn5c4Nc4ccc(C(=O)O)cc4)cc3)cc2)nc1
• InChI: InChI=1S/C41H31N5O3/c42-25-30-10-19-37(43-26-30)32-11-8-29(9-12-32)27-49-23-21-28-6-13-33(14-7-28)39-40(44-36-17-15-34(16-18-36)41(47)48)46-22-20-35(24-38(46)45-39)31-4-2-1-3-5-31/h1-20,22,24,26,44H,21,23,27H2,(H,47,48)
• InChIKey: YGUMZIVVKCXWRC-UHFFFAOYSA-N
• XLogP: 8.80
• TPSA: 112.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.73
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-[2-[[4-(5-cyano-2-pyridinyl)phenyl]methoxy]ethyl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid?

The IUPAC name of 4-[[2-[4-[2-[[4-(5-cyano-2-pyridinyl)phenyl]methoxy]ethyl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid (CID 175664951) is 4-[[2-[4-[2-[[4-(5-cyano-2-pyridinyl)phenyl]methoxy]ethyl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid.

What is the SMILES notation for 4-[[2-[4-[2-[[4-(5-cyano-2-pyridinyl)phenyl]methoxy]ethyl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid?

The canonical SMILES for 4-[[2-[4-[2-[[4-(5-cyano-2-pyridinyl)phenyl]methoxy]ethyl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid is N#Cc1ccc(-c2ccc(COCCc3ccc(-c4nc5cc(-c6ccccc6)ccn5c4Nc4ccc(C(=O)O)cc4)cc3)cc2)nc1.

What is the InChIKey of 4-[[2-[4-[2-[[4-(5-cyano-2-pyridinyl)phenyl]methoxy]ethyl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid?

The InChIKey is YGUMZIVVKCXWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H31N5O3/c42-25-30-10-19-37(43-26-30)32-11-8-29(9-12-32)27-49-23-21-28-6-13-33(14-7-28)39-40(44-36-17-15-34(16-18-36)41(47)48)46-22-20-35(24-38(46)45-39)31-4-2-1-3-5-31/h1-20,22,24,26,44H,21,23,27H2,(H,47,48).

What are the key properties of 4-[[2-[4-[2-[[4-(5-cyano-2-pyridinyl)phenyl]methoxy]ethyl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid?

4-[[2-[4-[2-[[4-(5-cyano-2-pyridinyl)phenyl]methoxy]ethyl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid has a molecular weight of 641.73 g/mol, XLogP of 8.80, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[4-[2-[[4-(5-cyano-2-pyridinyl)phenyl]methoxy]ethyl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid is sourced from PubChem (CID 175664951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).