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

C28H20ClFN6O4 — CID 130202660

IUPAC4-[[(2R)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-fluorophenyl)propanoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@H](Cc2ccc(F)cc2)c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])cc1
InChIInChI=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-/m1/s1
InChIKeyFVBDKHAIINLDPZ-XMMPIXPASA-N
MW558.96 g/mol
LogP4.42
Rot. Bonds8

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

4-[[(2R)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-fluorophenyl)propanoyl]amino]benzoic acid (PubChem CID 130202660) has the molecular formula C28H20ClFN6O4 and a molecular weight of 558.96 g/mol. Its IUPAC name is 4-[[(2R)-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 Name4-[[(2R)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-fluorophenyl)propanoyl]amino]benzoic acid
PubChem CID130202660
Molecular FormulaC28H20ClFN6O4
Molecular Weight558.96 g/mol
Exact Mass558.12
IUPAC Name4-[[(2R)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-fluorophenyl)propanoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@H](Cc2ccc(F)cc2)c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])cc1
InChIInChI=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-/m1/s1
InChIKeyFVBDKHAIINLDPZ-XMMPIXPASA-N
XLogP4.42
TPSA136.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.96
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-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-[[(2R)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-fluorophenyl)propanoyl]amino]benzoic acid (CID 130202660) is 4-[[(2R)-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-[[(2R)-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-[[(2R)-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-[[(2R)-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-XMMPIXPASA-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-/m1/s1.
What are the key properties of 4-[[(2R)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-fluorophenyl)propanoyl]amino]benzoic acid?
4-[[(2R)-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-[[(2R)-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 130202660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).