4-[[(2S)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-fluorophenyl)propanoyl]amino]benzoic acid

C28H20ClFN6O4 — CID 130202636

About 4-[[(2S)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-fluorophenyl)propanoyl]amino]benzoic acid

4-[[(2S)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-fluorophenyl)propanoyl]amino]benzoic acid (PubChem CID 130202636) has the molecular formula C28H20ClFN6O4 and a molecular weight of 558.96 g/mol. Its IUPAC name is 4-[[(2S)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-fluorophenyl)propanoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(2S)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-fluorophenyl)propanoyl]amino]benzoic acid
• PubChem CID: 130202636
• Molecular Formula: C28H20ClFN6O4
• Molecular Weight: 558.96 g/mol
• Exact Mass: 558.12
• IUPAC Name: 4-[[(2S)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-fluorophenyl)propanoyl]amino]benzoic acid
• SMILES: O=C(O)c1ccc(NC(=O)[C@@H](Cc2ccc(F)cc2)c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])cc1
• InChI: InChI=1S/C28H20ClFN6O4/c29-20-6-12-25(35-16-31-33-34-35)23(14-20)19-5-11-26(36(40)15-19)24(13-17-1-7-21(30)8-2-17)27(37)32-22-9-3-18(4-10-22)28(38)39/h1-12,14-16,24H,13H2,(H,32,37)(H,38,39)/t24-/m0/s1
• InChIKey: FVBDKHAIINLDPZ-DEOSSOPVSA-N
• XLogP: 4.42
• TPSA: 136.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.96
LogP ≤ 5	4.42
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-[[(2S)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-fluorophenyl)propanoyl]amino]benzoic acid?

The IUPAC name of 4-[[(2S)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-fluorophenyl)propanoyl]amino]benzoic acid (CID 130202636) is 4-[[(2S)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-fluorophenyl)propanoyl]amino]benzoic acid.

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

The canonical SMILES for 4-[[(2S)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-fluorophenyl)propanoyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)[C@@H](Cc2ccc(F)cc2)c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])cc1.

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

The InChIKey is FVBDKHAIINLDPZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H20ClFN6O4/c29-20-6-12-25(35-16-31-33-34-35)23(14-20)19-5-11-26(36(40)15-19)24(13-17-1-7-21(30)8-2-17)27(37)32-22-9-3-18(4-10-22)28(38)39/h1-12,14-16,24H,13H2,(H,32,37)(H,38,39)/t24-/m0/s1.

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

4-[[(2S)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-fluorophenyl)propanoyl]amino]benzoic acid has a molecular weight of 558.96 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-fluorophenyl)propanoyl]amino]benzoic acid is sourced from PubChem (CID 130202636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).