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

C26H17ClF5N11O — CID 167422376

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

5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1-oxidopyridin-1-ium (PubChem CID 167422376) has the molecular formula C26H17ClF5N11O and a molecular weight of 629.94 g/mol. Its IUPAC name is 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1-oxidopyridin-1-ium.

Molecular Properties

• Compound Name: 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1-oxidopyridin-1-ium
• PubChem CID: 167422376
• Molecular Formula: C26H17ClF5N11O
• Molecular Weight: 629.94 g/mol
• Exact Mass: 629.12
• IUPAC Name: 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1-oxidopyridin-1-ium
• SMILES: Cn1nnc(F)c1-c1cnn([C@H](Cc2ccc(C(F)(F)F)nc2)c2ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)c[n+]2[O-])c1
• InChI: InChI=1S/C26H17ClF5N11O/c1-40-24(25(29)36-38-40)16-10-35-41(11-16)20(8-14-2-7-21(33-9-14)26(30,31)32)18-5-3-15(12-43(18)44)22-19(42-13-34-37-39-42)6-4-17(27)23(22)28/h2-7,9-13,20H,8H2,1H3/t20-/m1/s1
• InChIKey: QBJWIEOTKUSYEH-HXUWFJFHSA-N
• XLogP: 4.13
• TPSA: 131.96 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.94
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1-oxidopyridin-1-ium?

The IUPAC name of 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1-oxidopyridin-1-ium (CID 167422376) is 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1-oxidopyridin-1-ium.

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

The canonical SMILES for 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1-oxidopyridin-1-ium is Cn1nnc(F)c1-c1cnn([C@H](Cc2ccc(C(F)(F)F)nc2)c2ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)c[n+]2[O-])c1.

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

The InChIKey is QBJWIEOTKUSYEH-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H17ClF5N11O/c1-40-24(25(29)36-38-40)16-10-35-41(11-16)20(8-14-2-7-21(33-9-14)26(30,31)32)18-5-3-15(12-43(18)44)22-19(42-13-34-37-39-42)6-4-17(27)23(22)28/h2-7,9-13,20H,8H2,1H3/t20-/m1/s1.

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

5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1-oxidopyridin-1-ium has a molecular weight of 629.94 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 167422376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).