[2-[1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-2-oxo-1-pyridinyl]-2-phenylethyl]-3H-benzimidazol-5-yl]phosphonic acid

C27H20ClFN7O4P — CID 148774160

About [2-[1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-2-oxo-1-pyridinyl]-2-phenylethyl]-3H-benzimidazol-5-yl]phosphonic acid

[2-[1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-2-oxo-1-pyridinyl]-2-phenylethyl]-3H-benzimidazol-5-yl]phosphonic acid (PubChem CID 148774160) has the molecular formula C27H20ClFN7O4P and a molecular weight of 591.93 g/mol. Its IUPAC name is [2-[1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-2-oxo-1-pyridinyl]-2-phenylethyl]-3H-benzimidazol-5-yl]phosphonic acid.

Molecular Properties

• Compound Name: [2-[1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-2-oxo-1-pyridinyl]-2-phenylethyl]-3H-benzimidazol-5-yl]phosphonic acid
• PubChem CID: 148774160
• Molecular Formula: C27H20ClFN7O4P
• Molecular Weight: 591.93 g/mol
• Exact Mass: 591.10
• IUPAC Name: [2-[1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-2-oxo-1-pyridinyl]-2-phenylethyl]-3H-benzimidazol-5-yl]phosphonic acid
• SMILES: O=c1cc(-c2cc(Cl)ccc2-n2cnnn2)c(F)cn1C(Cc1ccccc1)c1nc2ccc(P(=O)(O)O)cc2[nH]1
• InChI: InChI=1S/C27H20ClFN7O4P/c28-17-6-9-24(36-15-30-33-34-36)20(11-17)19-13-26(37)35(14-21(19)29)25(10-16-4-2-1-3-5-16)27-31-22-8-7-18(41(38,39)40)12-23(22)32-27/h1-9,11-15,25H,10H2,(H,31,32)(H2,38,39,40)
• InChIKey: OIZSZFIOAYGMJN-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 151.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.93
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-2-oxo-1-pyridinyl]-2-phenylethyl]-3H-benzimidazol-5-yl]phosphonic acid?

The IUPAC name of [2-[1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-2-oxo-1-pyridinyl]-2-phenylethyl]-3H-benzimidazol-5-yl]phosphonic acid (CID 148774160) is [2-[1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-2-oxo-1-pyridinyl]-2-phenylethyl]-3H-benzimidazol-5-yl]phosphonic acid.

What is the SMILES notation for [2-[1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-2-oxo-1-pyridinyl]-2-phenylethyl]-3H-benzimidazol-5-yl]phosphonic acid?

The canonical SMILES for [2-[1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-2-oxo-1-pyridinyl]-2-phenylethyl]-3H-benzimidazol-5-yl]phosphonic acid is O=c1cc(-c2cc(Cl)ccc2-n2cnnn2)c(F)cn1C(Cc1ccccc1)c1nc2ccc(P(=O)(O)O)cc2[nH]1.

What is the InChIKey of [2-[1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-2-oxo-1-pyridinyl]-2-phenylethyl]-3H-benzimidazol-5-yl]phosphonic acid?

The InChIKey is OIZSZFIOAYGMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClFN7O4P/c28-17-6-9-24(36-15-30-33-34-36)20(11-17)19-13-26(37)35(14-21(19)29)25(10-16-4-2-1-3-5-16)27-31-22-8-7-18(41(38,39)40)12-23(22)32-27/h1-9,11-15,25H,10H2,(H,31,32)(H2,38,39,40).

What are the key properties of [2-[1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-2-oxo-1-pyridinyl]-2-phenylethyl]-3H-benzimidazol-5-yl]phosphonic acid?

[2-[1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-2-oxo-1-pyridinyl]-2-phenylethyl]-3H-benzimidazol-5-yl]phosphonic acid has a molecular weight of 591.93 g/mol, XLogP of 3.79, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-2-oxo-1-pyridinyl]-2-phenylethyl]-3H-benzimidazol-5-yl]phosphonic acid is sourced from PubChem (CID 148774160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).