1-(azetidin-1-yl)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propan-1-one

C25H20ClFN8O2 — CID 145010634

About 1-(azetidin-1-yl)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propan-1-one

1-(azetidin-1-yl)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propan-1-one (PubChem CID 145010634) has the molecular formula C25H20ClFN8O2 and a molecular weight of 518.94 g/mol. Its IUPAC name is 1-(azetidin-1-yl)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-(azetidin-1-yl)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propan-1-one
• PubChem CID: 145010634
• Molecular Formula: C25H20ClFN8O2
• Molecular Weight: 518.94 g/mol
• Exact Mass: 518.14
• IUPAC Name: 1-(azetidin-1-yl)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propan-1-one
• SMILES: O=C(CC(c1nc2ccc(F)cc2[nH]1)c1ccc(-c2cc(Cl)ccc2-n2cnnn2)c[n+]1[O-])N1CCC1
• InChI: InChI=1S/C25H20ClFN8O2/c26-16-3-7-22(34-14-28-31-32-34)18(10-16)15-2-6-23(35(37)13-15)19(12-24(36)33-8-1-9-33)25-29-20-5-4-17(27)11-21(20)30-25/h2-7,10-11,13-14,19H,1,8-9,12H2,(H,29,30)
• InChIKey: MXWOJJIFDDZTBA-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 119.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.94
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
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 1-(azetidin-1-yl)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propan-1-one?

The IUPAC name of 1-(azetidin-1-yl)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propan-1-one (CID 145010634) is 1-(azetidin-1-yl)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propan-1-one.

What is the SMILES notation for 1-(azetidin-1-yl)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propan-1-one?

The canonical SMILES for 1-(azetidin-1-yl)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propan-1-one is O=C(CC(c1nc2ccc(F)cc2[nH]1)c1ccc(-c2cc(Cl)ccc2-n2cnnn2)c[n+]1[O-])N1CCC1.

What is the InChIKey of 1-(azetidin-1-yl)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propan-1-one?

The InChIKey is MXWOJJIFDDZTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN8O2/c26-16-3-7-22(34-14-28-31-32-34)18(10-16)15-2-6-23(35(37)13-15)19(12-24(36)33-8-1-9-33)25-29-20-5-4-17(27)11-21(20)30-25/h2-7,10-11,13-14,19H,1,8-9,12H2,(H,29,30).

What are the key properties of 1-(azetidin-1-yl)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propan-1-one?

1-(azetidin-1-yl)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propan-1-one has a molecular weight of 518.94 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(azetidin-1-yl)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propan-1-one is sourced from PubChem (CID 145010634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).