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

C27H18ClF6N10+ — CID 167422158

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

4-[1-[(1S)-1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-[1-(difluoromethyl)pyrazol-4-yl]ethyl]pyrazol-4-yl]-2-(trifluoromethyl)pyridine (PubChem CID 167422158) has the molecular formula C27H18ClF6N10+ and a molecular weight of 631.95 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-[1-(difluoromethyl)pyrazol-4-yl]ethyl]pyrazol-4-yl]-2-(trifluoromethyl)pyridine.

Molecular Properties

• Compound Name: 4-[1-[(1S)-1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-[1-(difluoromethyl)pyrazol-4-yl]ethyl]pyrazol-4-yl]-2-(trifluoromethyl)pyridine
• PubChem CID: 167422158
• Molecular Formula: C27H18ClF6N10+
• Molecular Weight: 631.95 g/mol
• Exact Mass: 631.13
• IUPAC Name: 4-[1-[(1S)-1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-[1-(difluoromethyl)pyrazol-4-yl]ethyl]pyrazol-4-yl]-2-(trifluoromethyl)pyridine
• SMILES: Fc1c(Cl)ccc(-[n+]2cnn[nH]2)c1-c1ccc([C@H](Cc2cnn(C(F)F)c2)n2cc(-c3ccnc(C(F)(F)F)c3)cn2)nc1
• InChI: InChI=1S/C27H17ClF6N10/c28-19-2-4-21(44-14-37-40-41-44)24(25(19)29)17-1-3-20(36-10-17)22(7-15-9-38-43(12-15)26(30)31)42-13-18(11-39-42)16-5-6-35-23(8-16)27(32,33)34/h1-6,8-14,22,26H,7H2/p+1/t22-/m0/s1
• InChIKey: ORGUIXZMGXFBRQ-QFIPXVFZSA-O
• XLogP: 5.64
• TPSA: 106.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.95
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-[1-(difluoromethyl)pyrazol-4-yl]ethyl]pyrazol-4-yl]-2-(trifluoromethyl)pyridine?

The IUPAC name of 4-[1-[(1S)-1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-[1-(difluoromethyl)pyrazol-4-yl]ethyl]pyrazol-4-yl]-2-(trifluoromethyl)pyridine (CID 167422158) is 4-[1-[(1S)-1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-[1-(difluoromethyl)pyrazol-4-yl]ethyl]pyrazol-4-yl]-2-(trifluoromethyl)pyridine.

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-[1-(difluoromethyl)pyrazol-4-yl]ethyl]pyrazol-4-yl]-2-(trifluoromethyl)pyridine?

The canonical SMILES for 4-[1-[(1S)-1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-[1-(difluoromethyl)pyrazol-4-yl]ethyl]pyrazol-4-yl]-2-(trifluoromethyl)pyridine is Fc1c(Cl)ccc(-[n+]2cnn[nH]2)c1-c1ccc([C@H](Cc2cnn(C(F)F)c2)n2cc(-c3ccnc(C(F)(F)F)c3)cn2)nc1.

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-[1-(difluoromethyl)pyrazol-4-yl]ethyl]pyrazol-4-yl]-2-(trifluoromethyl)pyridine?

The InChIKey is ORGUIXZMGXFBRQ-QFIPXVFZSA-O. The full InChI is InChI=1S/C27H17ClF6N10/c28-19-2-4-21(44-14-37-40-41-44)24(25(19)29)17-1-3-20(36-10-17)22(7-15-9-38-43(12-15)26(30)31)42-13-18(11-39-42)16-5-6-35-23(8-16)27(32,33)34/h1-6,8-14,22,26H,7H2/p+1/t22-/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-[1-(difluoromethyl)pyrazol-4-yl]ethyl]pyrazol-4-yl]-2-(trifluoromethyl)pyridine?

4-[1-[(1S)-1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-[1-(difluoromethyl)pyrazol-4-yl]ethyl]pyrazol-4-yl]-2-(trifluoromethyl)pyridine has a molecular weight of 631.95 g/mol, XLogP of 5.64, 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-[1-(difluoromethyl)pyrazol-4-yl]ethyl]pyrazol-4-yl]-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 167422158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).