4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-fluorobenzoic acid

C25H20ClFN6O4 — CID 130202662

About 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-fluorobenzoic acid

4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-fluorobenzoic acid (PubChem CID 130202662) has the molecular formula C25H20ClFN6O4 and a molecular weight of 522.92 g/mol. Its IUPAC name is 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-fluorobenzoic acid
• PubChem CID: 130202662
• Molecular Formula: C25H20ClFN6O4
• Molecular Weight: 522.92 g/mol
• Exact Mass: 522.12
• IUPAC Name: 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-fluorobenzoic acid
• SMILES: O=C(O)c1ccc(NC(=O)C(CC2CC2)c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])cc1F
• InChI: InChI=1S/C25H20ClFN6O4/c26-16-4-8-22(32-13-28-30-31-32)19(10-16)15-3-7-23(33(37)12-15)20(9-14-1-2-14)24(34)29-17-5-6-18(25(35)36)21(27)11-17/h3-8,10-14,20H,1-2,9H2,(H,29,34)(H,35,36)
• InChIKey: YEKRGICETZKVET-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 136.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.92
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-fluorobenzoic acid?

The IUPAC name of 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-fluorobenzoic acid (CID 130202662) is 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-fluorobenzoic acid.

What is the SMILES notation for 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-fluorobenzoic acid?

The canonical SMILES for 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-fluorobenzoic acid is O=C(O)c1ccc(NC(=O)C(CC2CC2)c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])cc1F.

What is the InChIKey of 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-fluorobenzoic acid?

The InChIKey is YEKRGICETZKVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN6O4/c26-16-4-8-22(32-13-28-30-31-32)19(10-16)15-3-7-23(33(37)12-15)20(9-14-1-2-14)24(34)29-17-5-6-18(25(35)36)21(27)11-17/h3-8,10-14,20H,1-2,9H2,(H,29,34)(H,35,36).

What are the key properties of 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-fluorobenzoic acid?

4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-fluorobenzoic acid has a molecular weight of 522.92 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-fluorobenzoic acid is sourced from PubChem (CID 130202662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).