4-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]benzoic acid

C30H26FN5O4 — CID 157349003

About 4-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]benzoic acid

4-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]benzoic acid (PubChem CID 157349003) has the molecular formula C30H26FN5O4 and a molecular weight of 539.57 g/mol. Its IUPAC name is 4-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]benzoic acid
• PubChem CID: 157349003
• Molecular Formula: C30H26FN5O4
• Molecular Weight: 539.57 g/mol
• Exact Mass: 539.20
• IUPAC Name: 4-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]benzoic acid
• SMILES: COc1ccc(-c2ccc(C(=O)O)cc2)c(CCC(=O)c2cn(Cc3cn4cc(C5CC5)ccc4n3)nn2)c1F
• InChI: InChI=1S/C30H26FN5O4/c1-40-27-12-10-23(19-4-6-20(7-5-19)30(38)39)24(29(27)31)9-11-26(37)25-17-36(34-33-25)16-22-15-35-14-21(18-2-3-18)8-13-28(35)32-22/h4-8,10,12-15,17-18H,2-3,9,11,16H2,1H3,(H,38,39)
• InChIKey: OJGDABFJMZCUSE-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 111.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.57
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]benzoic acid?

The IUPAC name of 4-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]benzoic acid (CID 157349003) is 4-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]benzoic acid.

What is the SMILES notation for 4-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]benzoic acid?

The canonical SMILES for 4-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]benzoic acid is COc1ccc(-c2ccc(C(=O)O)cc2)c(CCC(=O)c2cn(Cc3cn4cc(C5CC5)ccc4n3)nn2)c1F.

What is the InChIKey of 4-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]benzoic acid?

The InChIKey is OJGDABFJMZCUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN5O4/c1-40-27-12-10-23(19-4-6-20(7-5-19)30(38)39)24(29(27)31)9-11-26(37)25-17-36(34-33-25)16-22-15-35-14-21(18-2-3-18)8-13-28(35)32-22/h4-8,10,12-15,17-18H,2-3,9,11,16H2,1H3,(H,38,39).

What are the key properties of 4-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]benzoic acid?

4-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]benzoic acid has a molecular weight of 539.57 g/mol, XLogP of 5.18, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]benzoic acid is sourced from PubChem (CID 157349003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).