5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-cyclopropyl-1-[4-(2-fluoro-4-pyridinyl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium

C25H19ClF2N8O — CID 167421466

About 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-cyclopropyl-1-[4-(2-fluoro-4-pyridinyl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium

5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-cyclopropyl-1-[4-(2-fluoro-4-pyridinyl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium (PubChem CID 167421466) has the molecular formula C25H19ClF2N8O and a molecular weight of 520.93 g/mol. Its IUPAC name is 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-cyclopropyl-1-[4-(2-fluoro-4-pyridinyl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium.

Molecular Properties

• Compound Name: 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-cyclopropyl-1-[4-(2-fluoro-4-pyridinyl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium
• PubChem CID: 167421466
• Molecular Formula: C25H19ClF2N8O
• Molecular Weight: 520.93 g/mol
• Exact Mass: 520.13
• IUPAC Name: 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-cyclopropyl-1-[4-(2-fluoro-4-pyridinyl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium
• SMILES: [O-][n+]1cc(-c2c(-n3cnnn3)ccc(Cl)c2F)ccc1[C@H](CC1CC1)n1cc(-c2ccnc(F)c2)cn1
• InChI: InChI=1S/C25H19ClF2N8O/c26-19-4-6-21(35-14-30-32-33-35)24(25(19)28)17-3-5-20(36(37)13-17)22(9-15-1-2-15)34-12-18(11-31-34)16-7-8-29-23(27)10-16/h3-8,10-15,22H,1-2,9H2/t22-/m0/s1
• InChIKey: PWLOQMPICIOZNA-QFIPXVFZSA-N
• XLogP: 4.54
• TPSA: 101.25 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.93
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-cyclopropyl-1-[4-(2-fluoro-4-pyridinyl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium?

The IUPAC name of 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-cyclopropyl-1-[4-(2-fluoro-4-pyridinyl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium (CID 167421466) is 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-cyclopropyl-1-[4-(2-fluoro-4-pyridinyl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium.

What is the SMILES notation for 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-cyclopropyl-1-[4-(2-fluoro-4-pyridinyl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium?

The canonical SMILES for 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-cyclopropyl-1-[4-(2-fluoro-4-pyridinyl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium is [O-][n+]1cc(-c2c(-n3cnnn3)ccc(Cl)c2F)ccc1[C@H](CC1CC1)n1cc(-c2ccnc(F)c2)cn1.

What is the InChIKey of 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-cyclopropyl-1-[4-(2-fluoro-4-pyridinyl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium?

The InChIKey is PWLOQMPICIOZNA-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H19ClF2N8O/c26-19-4-6-21(35-14-30-32-33-35)24(25(19)28)17-3-5-20(36(37)13-17)22(9-15-1-2-15)34-12-18(11-31-34)16-7-8-29-23(27)10-16/h3-8,10-15,22H,1-2,9H2/t22-/m0/s1.

What are the key properties of 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-cyclopropyl-1-[4-(2-fluoro-4-pyridinyl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium?

5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-cyclopropyl-1-[4-(2-fluoro-4-pyridinyl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium has a molecular weight of 520.93 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-cyclopropyl-1-[4-(2-fluoro-4-pyridinyl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 167421466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).