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

C35H24N8O2 — CID 174155429

IUPAC4-[[2-[4-[1-[[4-(5-cyano-2-pyridinyl)phenyl]methyl]triazol-4-yl]phenyl]imidazo[1,2-a]pyridin-3-yl]amino]benzoic acid
SMILESN#Cc1ccc(-c2ccc(Cn3cc(-c4ccc(-c5nc6ccccn6c5Nc5ccc(C(=O)O)cc5)cc4)nn3)cc2)nc1
InChIInChI=1S/C35H24N8O2/c36-19-24-6-17-30(37-20-24)25-7-4-23(5-8-25)21-42-22-31(40-41-42)26-9-11-27(12-10-26)33-34(43-18-2-1-3-32(43)39-33)38-29-15-13-28(14-16-29)35(44)45/h1-18,20,22,38H,21H2,(H,44,45)
InChIKeyVCRJPKHTYYCRDU-UHFFFAOYSA-N
MW588.63 g/mol
LogP6.68
Rot. Bonds8

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

4-[[2-[4-[1-[[4-(5-cyano-2-pyridinyl)phenyl]methyl]triazol-4-yl]phenyl]imidazo[1,2-a]pyridin-3-yl]amino]benzoic acid (PubChem CID 174155429) has the molecular formula C35H24N8O2 and a molecular weight of 588.63 g/mol. Its IUPAC name is 4-[[2-[4-[1-[[4-(5-cyano-2-pyridinyl)phenyl]methyl]triazol-4-yl]phenyl]imidazo[1,2-a]pyridin-3-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[4-[1-[[4-(5-cyano-2-pyridinyl)phenyl]methyl]triazol-4-yl]phenyl]imidazo[1,2-a]pyridin-3-yl]amino]benzoic acid
PubChem CID174155429
Molecular FormulaC35H24N8O2
Molecular Weight588.63 g/mol
Exact Mass588.20
IUPAC Name4-[[2-[4-[1-[[4-(5-cyano-2-pyridinyl)phenyl]methyl]triazol-4-yl]phenyl]imidazo[1,2-a]pyridin-3-yl]amino]benzoic acid
SMILESN#Cc1ccc(-c2ccc(Cn3cc(-c4ccc(-c5nc6ccccn6c5Nc5ccc(C(=O)O)cc5)cc4)nn3)cc2)nc1
InChIInChI=1S/C35H24N8O2/c36-19-24-6-17-30(37-20-24)25-7-4-23(5-8-25)21-42-22-31(40-41-42)26-9-11-27(12-10-26)33-34(43-18-2-1-3-32(43)39-33)38-29-15-13-28(14-16-29)35(44)45/h1-18,20,22,38H,21H2,(H,44,45)
InChIKeyVCRJPKHTYYCRDU-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-[[2-[4-[1-[[4-(5-cyano-2-pyridinyl)phenyl]methyl]triazol-4-yl]phenyl]imidazo[1,2-a]pyridin-3-yl]amino]benzoic acid?
The IUPAC name of 4-[[2-[4-[1-[[4-(5-cyano-2-pyridinyl)phenyl]methyl]triazol-4-yl]phenyl]imidazo[1,2-a]pyridin-3-yl]amino]benzoic acid (CID 174155429) is 4-[[2-[4-[1-[[4-(5-cyano-2-pyridinyl)phenyl]methyl]triazol-4-yl]phenyl]imidazo[1,2-a]pyridin-3-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[4-[1-[[4-(5-cyano-2-pyridinyl)phenyl]methyl]triazol-4-yl]phenyl]imidazo[1,2-a]pyridin-3-yl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[4-[1-[[4-(5-cyano-2-pyridinyl)phenyl]methyl]triazol-4-yl]phenyl]imidazo[1,2-a]pyridin-3-yl]amino]benzoic acid is N#Cc1ccc(-c2ccc(Cn3cc(-c4ccc(-c5nc6ccccn6c5Nc5ccc(C(=O)O)cc5)cc4)nn3)cc2)nc1.
What is the InChIKey of 4-[[2-[4-[1-[[4-(5-cyano-2-pyridinyl)phenyl]methyl]triazol-4-yl]phenyl]imidazo[1,2-a]pyridin-3-yl]amino]benzoic acid?
The InChIKey is VCRJPKHTYYCRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24N8O2/c36-19-24-6-17-30(37-20-24)25-7-4-23(5-8-25)21-42-22-31(40-41-42)26-9-11-27(12-10-26)33-34(43-18-2-1-3-32(43)39-33)38-29-15-13-28(14-16-29)35(44)45/h1-18,20,22,38H,21H2,(H,44,45).
What are the key properties of 4-[[2-[4-[1-[[4-(5-cyano-2-pyridinyl)phenyl]methyl]triazol-4-yl]phenyl]imidazo[1,2-a]pyridin-3-yl]amino]benzoic acid?
4-[[2-[4-[1-[[4-(5-cyano-2-pyridinyl)phenyl]methyl]triazol-4-yl]phenyl]imidazo[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-[[2-[4-[1-[[4-(5-cyano-2-pyridinyl)phenyl]methyl]triazol-4-yl]phenyl]imidazo[1,2-a]pyridin-3-yl]amino]benzoic acid is sourced from PubChem (CID 174155429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).