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

C26H17ClF5N11 — CID 170421397

About 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-1-[4-(5-fluoro-3-methyltriazol-4-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-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]pyridine (PubChem CID 170421397) has the molecular formula C26H17ClF5N11 and a molecular weight of 613.94 g/mol. Its IUPAC name is 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-1-[4-(5-fluoro-3-methyltriazol-4-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-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]pyridine
• PubChem CID: 170421397
• Molecular Formula: C26H17ClF5N11
• Molecular Weight: 613.94 g/mol
• Exact Mass: 613.13
• IUPAC Name: 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]pyridine
• SMILES: Cn1nnc(F)c1-c1cnn([C@H](Cc2ccc(C(F)(F)F)nc2)c2ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)cn2)c1
• InChI: InChI=1S/C26H17ClF5N11/c1-41-24(25(29)37-39-41)16-11-36-42(12-16)20(8-14-2-7-21(34-9-14)26(30,31)32)18-5-3-15(10-33-18)22-19(43-13-35-38-40-43)6-4-17(27)23(22)28/h2-7,9-13,20H,8H2,1H3/t20-/m1/s1
• InChIKey: YKAGOODNUBZXSA-HXUWFJFHSA-N
• XLogP: 4.89
• TPSA: 117.91 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.94
LogP ≤ 5	4.89
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-(5-fluoro-3-methyltriazol-4-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-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]pyridine (CID 170421397) is 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-1-[4-(5-fluoro-3-methyltriazol-4-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-(5-fluoro-3-methyltriazol-4-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-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]pyridine is Cn1nnc(F)c1-c1cnn([C@H](Cc2ccc(C(F)(F)F)nc2)c2ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)cn2)c1.

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

The InChIKey is YKAGOODNUBZXSA-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H17ClF5N11/c1-41-24(25(29)37-39-41)16-11-36-42(12-16)20(8-14-2-7-21(34-9-14)26(30,31)32)18-5-3-15(10-33-18)22-19(43-13-35-38-40-43)6-4-17(27)23(22)28/h2-7,9-13,20H,8H2,1H3/t20-/m1/s1.

What are the key properties of 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-1-[4-(5-fluoro-3-methyltriazol-4-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-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]pyridine has a molecular weight of 613.94 g/mol, XLogP of 4.89, 7 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-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]pyridine is sourced from PubChem (CID 170421397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).