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

C26H16ClF6N11 — CID 170421399

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

5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-1-[4-[2-(difluoromethyl)-1,2,4-triazol-3-yl]pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]pyridine (PubChem CID 170421399) has the molecular formula C26H16ClF6N11 and a molecular weight of 631.93 g/mol. Its IUPAC name is 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-1-[4-[2-(difluoromethyl)-1,2,4-triazol-3-yl]pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]pyridine.

Molecular Properties

• Compound Name: 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-1-[4-[2-(difluoromethyl)-1,2,4-triazol-3-yl]pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]pyridine
• PubChem CID: 170421399
• Molecular Formula: C26H16ClF6N11
• Molecular Weight: 631.93 g/mol
• Exact Mass: 631.12
• IUPAC Name: 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-1-[4-[2-(difluoromethyl)-1,2,4-triazol-3-yl]pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]pyridine
• SMILES: Fc1c(Cl)ccc(-n2cnnn2)c1-c1ccc([C@@H](Cc2ccc(C(F)(F)F)nc2)n2cc(-c3ncnn3C(F)F)cn2)nc1
• InChI: InChI=1S/C26H16ClF6N11/c27-17-3-5-19(43-13-37-40-41-43)22(23(17)28)15-2-4-18(34-9-15)20(7-14-1-6-21(35-8-14)26(31,32)33)42-11-16(10-38-42)24-36-12-39-44(24)25(29)30/h1-6,8-13,20,25H,7H2/t20-/m1/s1
• InChIKey: LSMGMHSIXWEBQG-HXUWFJFHSA-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 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-1-[4-[2-(difluoromethyl)-1,2,4-triazol-3-yl]pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]pyridine?

The IUPAC name of 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-1-[4-[2-(difluoromethyl)-1,2,4-triazol-3-yl]pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]pyridine (CID 170421399) is 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-1-[4-[2-(difluoromethyl)-1,2,4-triazol-3-yl]pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]pyridine.

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

The canonical SMILES for 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-1-[4-[2-(difluoromethyl)-1,2,4-triazol-3-yl]pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]pyridine is Fc1c(Cl)ccc(-n2cnnn2)c1-c1ccc([C@@H](Cc2ccc(C(F)(F)F)nc2)n2cc(-c3ncnn3C(F)F)cn2)nc1.

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

The InChIKey is LSMGMHSIXWEBQG-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H16ClF6N11/c27-17-3-5-19(43-13-37-40-41-43)22(23(17)28)15-2-4-18(34-9-15)20(7-14-1-6-21(35-8-14)26(31,32)33)42-11-16(10-38-42)24-36-12-39-44(24)25(29)30/h1-6,8-13,20,25H,7H2/t20-/m1/s1.

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

5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-1-[4-[2-(difluoromethyl)-1,2,4-triazol-3-yl]pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]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 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-1-[4-[2-(difluoromethyl)-1,2,4-triazol-3-yl]pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]pyridine is sourced from PubChem (CID 170421399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).