2-[4-butyl-2-oxo-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-1-yl]-3-fluorobenzoic acid

C27H24FN7O3 — CID 54335696

About 2-[4-butyl-2-oxo-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-1-yl]-3-fluorobenzoic acid

2-[4-butyl-2-oxo-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-1-yl]-3-fluorobenzoic acid (PubChem CID 54335696) has the molecular formula C27H24FN7O3 and a molecular weight of 513.53 g/mol. Its IUPAC name is 2-[4-butyl-2-oxo-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-1-yl]-3-fluorobenzoic acid.

Molecular Properties

• Compound Name: 2-[4-butyl-2-oxo-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-1-yl]-3-fluorobenzoic acid
• PubChem CID: 54335696
• Molecular Formula: C27H24FN7O3
• Molecular Weight: 513.53 g/mol
• Exact Mass: 513.19
• IUPAC Name: 2-[4-butyl-2-oxo-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-1-yl]-3-fluorobenzoic acid
• SMILES: CCCCc1cn(-c2c(F)cccc2C(=O)O)c(=O)n1Cc1ccc(-c2ncccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C27H24FN7O3/c1-2-3-6-19-16-35(24-21(26(36)37)7-4-9-22(24)28)27(38)34(19)15-17-10-12-18(13-11-17)23-20(8-5-14-29-23)25-30-32-33-31-25/h4-5,7-14,16H,2-3,6,15H2,1H3,(H,36,37)(H,30,31,32,33)
• InChIKey: TVHVGLGCHQJMKP-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 131.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.53
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-butyl-2-oxo-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-1-yl]-3-fluorobenzoic acid?

The IUPAC name of 2-[4-butyl-2-oxo-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-1-yl]-3-fluorobenzoic acid (CID 54335696) is 2-[4-butyl-2-oxo-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-1-yl]-3-fluorobenzoic acid.

What is the SMILES notation for 2-[4-butyl-2-oxo-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-1-yl]-3-fluorobenzoic acid?

The canonical SMILES for 2-[4-butyl-2-oxo-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-1-yl]-3-fluorobenzoic acid is CCCCc1cn(-c2c(F)cccc2C(=O)O)c(=O)n1Cc1ccc(-c2ncccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 2-[4-butyl-2-oxo-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-1-yl]-3-fluorobenzoic acid?

The InChIKey is TVHVGLGCHQJMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN7O3/c1-2-3-6-19-16-35(24-21(26(36)37)7-4-9-22(24)28)27(38)34(19)15-17-10-12-18(13-11-17)23-20(8-5-14-29-23)25-30-32-33-31-25/h4-5,7-14,16H,2-3,6,15H2,1H3,(H,36,37)(H,30,31,32,33).

What are the key properties of 2-[4-butyl-2-oxo-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-1-yl]-3-fluorobenzoic acid?

2-[4-butyl-2-oxo-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-1-yl]-3-fluorobenzoic acid has a molecular weight of 513.53 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-butyl-2-oxo-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-1-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 54335696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).