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

C28H19ClF6N10O2 — CID 167421408

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

5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-[3-(difluoromethoxymethyl)pyrazol-1-yl]-1-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium (PubChem CID 167421408) has the molecular formula C28H19ClF6N10O2 and a molecular weight of 676.97 g/mol. Its IUPAC name is 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-[3-(difluoromethoxymethyl)pyrazol-1-yl]-1-[4-[2-(trifluoromethyl)-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-[3-(difluoromethoxymethyl)pyrazol-1-yl]-1-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium
• PubChem CID: 167421408
• Molecular Formula: C28H19ClF6N10O2
• Molecular Weight: 676.97 g/mol
• Exact Mass: 676.13
• IUPAC Name: 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-[3-(difluoromethoxymethyl)pyrazol-1-yl]-1-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium
• SMILES: [O-][n+]1cc(-c2c(-n3cnnn3)ccc(Cl)c2F)ccc1[C@H](Cn1ccc(COC(F)F)n1)n1cc(-c2ccnc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C28H19ClF6N10O2/c29-20-2-4-22(44-15-37-40-41-44)25(26(20)30)17-1-3-21(45(46)12-17)23(13-42-8-6-19(39-42)14-47-27(31)32)43-11-18(10-38-43)16-5-7-36-24(9-16)28(33,34)35/h1-12,15,23,27H,13-14H2/t23-/m0/s1
• InChIKey: MSOPOKYNPFKVQF-QHCPKHFHSA-N
• XLogP: 5.26
• TPSA: 128.30 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	676.97
LogP ≤ 5	5.26
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-[(1S)-2-[3-(difluoromethoxymethyl)pyrazol-1-yl]-1-[4-[2-(trifluoromethyl)-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-[3-(difluoromethoxymethyl)pyrazol-1-yl]-1-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium (CID 167421408) is 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-[3-(difluoromethoxymethyl)pyrazol-1-yl]-1-[4-[2-(trifluoromethyl)-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-[3-(difluoromethoxymethyl)pyrazol-1-yl]-1-[4-[2-(trifluoromethyl)-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-[3-(difluoromethoxymethyl)pyrazol-1-yl]-1-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium is [O-][n+]1cc(-c2c(-n3cnnn3)ccc(Cl)c2F)ccc1[C@H](Cn1ccc(COC(F)F)n1)n1cc(-c2ccnc(C(F)(F)F)c2)cn1.

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

The InChIKey is MSOPOKYNPFKVQF-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H19ClF6N10O2/c29-20-2-4-22(44-15-37-40-41-44)25(26(20)30)17-1-3-21(45(46)12-17)23(13-42-8-6-19(39-42)14-47-27(31)32)43-11-18(10-38-43)16-5-7-36-24(9-16)28(33,34)35/h1-12,15,23,27H,13-14H2/t23-/m0/s1.

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

5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-[3-(difluoromethoxymethyl)pyrazol-1-yl]-1-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium has a molecular weight of 676.97 g/mol, XLogP of 5.26, 10 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-[(1S)-2-[3-(difluoromethoxymethyl)pyrazol-1-yl]-1-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 167421408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).