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

C26H16ClF6N11 — CID 170421351

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

4-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-[2-(difluoromethyl)triazol-4-yl]ethyl]pyrazol-4-yl]-2-(trifluoromethyl)pyridine (PubChem CID 170421351) has the molecular formula C26H16ClF6N11 and a molecular weight of 631.93 g/mol. Its IUPAC name is 4-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-[2-(difluoromethyl)triazol-4-yl]ethyl]pyrazol-4-yl]-2-(trifluoromethyl)pyridine.

Molecular Properties

• Compound Name: 4-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-[2-(difluoromethyl)triazol-4-yl]ethyl]pyrazol-4-yl]-2-(trifluoromethyl)pyridine
• PubChem CID: 170421351
• Molecular Formula: C26H16ClF6N11
• Molecular Weight: 631.93 g/mol
• Exact Mass: 631.12
• IUPAC Name: 4-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-[2-(difluoromethyl)triazol-4-yl]ethyl]pyrazol-4-yl]-2-(trifluoromethyl)pyridine
• SMILES: Fc1c(Cl)ccc(-n2cnnn2)c1-c1ccc([C@@H](Cc2cnn(C(F)F)n2)n2cc(-c3ccnc(C(F)(F)F)c3)cn2)nc1
• InChI: InChI=1S/C26H16ClF6N11/c27-18-2-4-20(43-13-36-40-41-43)23(24(18)28)15-1-3-19(35-9-15)21(8-17-11-38-44(39-17)25(29)30)42-12-16(10-37-42)14-5-6-34-22(7-14)26(31,32)33/h1-7,9-13,21,25H,8H2/t21-/m1/s1
• InChIKey: MRGQCOJHQCXUBN-OAQYLSRUSA-N
• XLogP: 5.61
• TPSA: 117.91 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	631.93
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-[2-(difluoromethyl)triazol-4-yl]ethyl]pyrazol-4-yl]-2-(trifluoromethyl)pyridine?

The IUPAC name of 4-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-[2-(difluoromethyl)triazol-4-yl]ethyl]pyrazol-4-yl]-2-(trifluoromethyl)pyridine (CID 170421351) is 4-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-[2-(difluoromethyl)triazol-4-yl]ethyl]pyrazol-4-yl]-2-(trifluoromethyl)pyridine.

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

The canonical SMILES for 4-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-[2-(difluoromethyl)triazol-4-yl]ethyl]pyrazol-4-yl]-2-(trifluoromethyl)pyridine is Fc1c(Cl)ccc(-n2cnnn2)c1-c1ccc([C@@H](Cc2cnn(C(F)F)n2)n2cc(-c3ccnc(C(F)(F)F)c3)cn2)nc1.

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

The InChIKey is MRGQCOJHQCXUBN-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H16ClF6N11/c27-18-2-4-20(43-13-36-40-41-43)23(24(18)28)15-1-3-19(35-9-15)21(8-17-11-38-44(39-17)25(29)30)42-12-16(10-37-42)14-5-6-34-22(7-14)26(31,32)33/h1-7,9-13,21,25H,8H2/t21-/m1/s1.

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

4-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-[2-(difluoromethyl)triazol-4-yl]ethyl]pyrazol-4-yl]-2-(trifluoromethyl)pyridine has a molecular weight of 631.93 g/mol, XLogP of 5.61, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-[2-(difluoromethyl)triazol-4-yl]ethyl]pyrazol-4-yl]-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 170421351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).