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

C27H17ClF6N10O — CID 167421736

About 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-1-[4-[2-(difluoromethyl)pyrazol-3-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-[2-(difluoromethyl)pyrazol-3-yl]pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1-oxidopyridin-1-ium (PubChem CID 167421736) has the molecular formula C27H17ClF6N10O and a molecular weight of 646.94 g/mol. Its IUPAC name is 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-1-[4-[2-(difluoromethyl)pyrazol-3-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-[2-(difluoromethyl)pyrazol-3-yl]pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1-oxidopyridin-1-ium
• PubChem CID: 167421736
• Molecular Formula: C27H17ClF6N10O
• Molecular Weight: 646.94 g/mol
• Exact Mass: 646.12
• IUPAC Name: 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-1-[4-[2-(difluoromethyl)pyrazol-3-yl]pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1-oxidopyridin-1-ium
• SMILES: [O-][n+]1cc(-c2c(-n3cnnn3)ccc(Cl)c2F)ccc1[C@@H](Cc1ccc(C(F)(F)F)nc1)n1cc(-c2ccnn2C(F)F)cn1
• InChI: InChI=1S/C27H17ClF6N10O/c28-18-3-5-21(42-14-36-39-40-42)24(25(18)29)16-2-4-20(43(45)13-16)22(9-15-1-6-23(35-10-15)27(32,33)34)41-12-17(11-38-41)19-7-8-37-44(19)26(30)31/h1-8,10-14,22,26H,9H2/t22-/m1/s1
• InChIKey: VLCHOWVGMOXILD-JOCHJYFZSA-N
• XLogP: 5.46
• TPSA: 119.07 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.94
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-[2-(difluoromethyl)pyrazol-3-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-[2-(difluoromethyl)pyrazol-3-yl]pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1-oxidopyridin-1-ium (CID 167421736) is 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-1-[4-[2-(difluoromethyl)pyrazol-3-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-[2-(difluoromethyl)pyrazol-3-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-[2-(difluoromethyl)pyrazol-3-yl]pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1-oxidopyridin-1-ium is [O-][n+]1cc(-c2c(-n3cnnn3)ccc(Cl)c2F)ccc1[C@@H](Cc1ccc(C(F)(F)F)nc1)n1cc(-c2ccnn2C(F)F)cn1.

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

The InChIKey is VLCHOWVGMOXILD-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H17ClF6N10O/c28-18-3-5-21(42-14-36-39-40-42)24(25(18)29)16-2-4-20(43(45)13-16)22(9-15-1-6-23(35-10-15)27(32,33)34)41-12-17(11-38-41)19-7-8-37-44(19)26(30)31/h1-8,10-14,22,26H,9H2/t22-/m1/s1.

What are the key properties of 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-1-[4-[2-(difluoromethyl)pyrazol-3-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-[2-(difluoromethyl)pyrazol-3-yl]pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1-oxidopyridin-1-ium has a molecular weight of 646.94 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 10 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-[2-(difluoromethyl)pyrazol-3-yl]pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 167421736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).