4-[[6-[1-[[4-(5-cyano-2-pyridinyl)phenyl]methyl]triazol-4-yl]-2-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid

C35H24N8O2 — CID 175664949

IUPAC4-[[6-[1-[[4-(5-cyano-2-pyridinyl)phenyl]methyl]triazol-4-yl]-2-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid
SMILESN#Cc1ccc(-c2ccc(Cn3cc(-c4ccc5nc(-c6ccccc6)c(Nc6ccc(C(=O)O)cc6)n5c4)nn3)cc2)nc1
InChIInChI=1S/C35H24N8O2/c36-18-24-8-16-30(37-19-24)25-9-6-23(7-10-25)20-42-22-31(40-41-42)28-13-17-32-39-33(26-4-2-1-3-5-26)34(43(32)21-28)38-29-14-11-27(12-15-29)35(44)45/h1-17,19,21-22,38H,20H2,(H,44,45)
InChIKeyVPQOJVYXVPVPQZ-UHFFFAOYSA-N
MW588.63 g/mol
LogP6.68
Rot. Bonds8

About 4-[[6-[1-[[4-(5-cyano-2-pyridinyl)phenyl]methyl]triazol-4-yl]-2-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid

4-[[6-[1-[[4-(5-cyano-2-pyridinyl)phenyl]methyl]triazol-4-yl]-2-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid (PubChem CID 175664949) has the molecular formula C35H24N8O2 and a molecular weight of 588.63 g/mol. Its IUPAC name is 4-[[6-[1-[[4-(5-cyano-2-pyridinyl)phenyl]methyl]triazol-4-yl]-2-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[6-[1-[[4-(5-cyano-2-pyridinyl)phenyl]methyl]triazol-4-yl]-2-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid
PubChem CID175664949
Molecular FormulaC35H24N8O2
Molecular Weight588.63 g/mol
Exact Mass588.20
IUPAC Name4-[[6-[1-[[4-(5-cyano-2-pyridinyl)phenyl]methyl]triazol-4-yl]-2-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid
SMILESN#Cc1ccc(-c2ccc(Cn3cc(-c4ccc5nc(-c6ccccc6)c(Nc6ccc(C(=O)O)cc6)n5c4)nn3)cc2)nc1
InChIInChI=1S/C35H24N8O2/c36-18-24-8-16-30(37-19-24)25-9-6-23(7-10-25)20-42-22-31(40-41-42)28-13-17-32-39-33(26-4-2-1-3-5-26)34(43(32)21-28)38-29-14-11-27(12-15-29)35(44)45/h1-17,19,21-22,38H,20H2,(H,44,45)
InChIKeyVPQOJVYXVPVPQZ-UHFFFAOYSA-N
XLogP6.68
TPSA134.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.63
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[1-[[4-(5-cyano-2-pyridinyl)phenyl]methyl]triazol-4-yl]-2-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid?
The IUPAC name of 4-[[6-[1-[[4-(5-cyano-2-pyridinyl)phenyl]methyl]triazol-4-yl]-2-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid (CID 175664949) is 4-[[6-[1-[[4-(5-cyano-2-pyridinyl)phenyl]methyl]triazol-4-yl]-2-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[6-[1-[[4-(5-cyano-2-pyridinyl)phenyl]methyl]triazol-4-yl]-2-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid?
The canonical SMILES for 4-[[6-[1-[[4-(5-cyano-2-pyridinyl)phenyl]methyl]triazol-4-yl]-2-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid is N#Cc1ccc(-c2ccc(Cn3cc(-c4ccc5nc(-c6ccccc6)c(Nc6ccc(C(=O)O)cc6)n5c4)nn3)cc2)nc1.
What is the InChIKey of 4-[[6-[1-[[4-(5-cyano-2-pyridinyl)phenyl]methyl]triazol-4-yl]-2-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid?
The InChIKey is VPQOJVYXVPVPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24N8O2/c36-18-24-8-16-30(37-19-24)25-9-6-23(7-10-25)20-42-22-31(40-41-42)28-13-17-32-39-33(26-4-2-1-3-5-26)34(43(32)21-28)38-29-14-11-27(12-15-29)35(44)45/h1-17,19,21-22,38H,20H2,(H,44,45).
What are the key properties of 4-[[6-[1-[[4-(5-cyano-2-pyridinyl)phenyl]methyl]triazol-4-yl]-2-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid?
4-[[6-[1-[[4-(5-cyano-2-pyridinyl)phenyl]methyl]triazol-4-yl]-2-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid has a molecular weight of 588.63 g/mol, XLogP of 6.68, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[1-[[4-(5-cyano-2-pyridinyl)phenyl]methyl]triazol-4-yl]-2-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid is sourced from PubChem (CID 175664949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).