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

C26H19ClF3N10O+ — CID 167421563

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

4-[1-[(1S)-1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-pyrazol-1-ylethyl]pyrazol-4-yl]-2-(difluoromethyl)-1-oxidopyridin-1-ium (PubChem CID 167421563) has the molecular formula C26H19ClF3N10O+ and a molecular weight of 579.95 g/mol. Its IUPAC name is 4-[1-[(1S)-1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-pyrazol-1-ylethyl]pyrazol-4-yl]-2-(difluoromethyl)-1-oxidopyridin-1-ium.

Molecular Properties

• Compound Name: 4-[1-[(1S)-1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-pyrazol-1-ylethyl]pyrazol-4-yl]-2-(difluoromethyl)-1-oxidopyridin-1-ium
• PubChem CID: 167421563
• Molecular Formula: C26H19ClF3N10O+
• Molecular Weight: 579.95 g/mol
• Exact Mass: 579.14
• IUPAC Name: 4-[1-[(1S)-1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-pyrazol-1-ylethyl]pyrazol-4-yl]-2-(difluoromethyl)-1-oxidopyridin-1-ium
• SMILES: [O-][n+]1ccc(-c2cnn([C@@H](Cn3cccn3)c3ccc(-c4c(-[n+]5cnn[nH]5)ccc(Cl)c4F)cn3)c2)cc1C(F)F
• InChI: InChI=1S/C26H18ClF3N10O/c27-19-3-5-21(39-15-32-35-36-39)24(25(19)28)17-2-4-20(31-11-17)23(14-37-8-1-7-33-37)38-13-18(12-34-38)16-6-9-40(41)22(10-16)26(29)30/h1-13,15,23,26H,14H2/p+1/t23-/m0/s1
• InChIKey: ISAXEUNNRNIAOZ-QHCPKHFHSA-O
• XLogP: 3.86
• TPSA: 120.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.95
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 4-[1-[(1S)-1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-pyrazol-1-ylethyl]pyrazol-4-yl]-2-(difluoromethyl)-1-oxidopyridin-1-ium?

The IUPAC name of 4-[1-[(1S)-1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-pyrazol-1-ylethyl]pyrazol-4-yl]-2-(difluoromethyl)-1-oxidopyridin-1-ium (CID 167421563) is 4-[1-[(1S)-1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-pyrazol-1-ylethyl]pyrazol-4-yl]-2-(difluoromethyl)-1-oxidopyridin-1-ium.

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

The canonical SMILES for 4-[1-[(1S)-1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-pyrazol-1-ylethyl]pyrazol-4-yl]-2-(difluoromethyl)-1-oxidopyridin-1-ium is [O-][n+]1ccc(-c2cnn([C@@H](Cn3cccn3)c3ccc(-c4c(-[n+]5cnn[nH]5)ccc(Cl)c4F)cn3)c2)cc1C(F)F.

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

The InChIKey is ISAXEUNNRNIAOZ-QHCPKHFHSA-O. The full InChI is InChI=1S/C26H18ClF3N10O/c27-19-3-5-21(39-15-32-35-36-39)24(25(19)28)17-2-4-20(31-11-17)23(14-37-8-1-7-33-37)38-13-18(12-34-38)16-6-9-40(41)22(10-16)26(29)30/h1-13,15,23,26H,14H2/p+1/t23-/m0/s1.

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

4-[1-[(1S)-1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-pyrazol-1-ylethyl]pyrazol-4-yl]-2-(difluoromethyl)-1-oxidopyridin-1-ium has a molecular weight of 579.95 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(1S)-1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-pyrazol-1-ylethyl]pyrazol-4-yl]-2-(difluoromethyl)-1-oxidopyridin-1-ium is sourced from PubChem (CID 167421563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).