5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[2-[1-(difluoromethyl)pyrazol-4-yl]-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine

C25H17Cl2F4N11 — CID 167422574

About 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[2-[1-(difluoromethyl)pyrazol-4-yl]-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine

5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[2-[1-(difluoromethyl)pyrazol-4-yl]-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine (PubChem CID 167422574) has the molecular formula C25H17Cl2F4N11 and a molecular weight of 618.39 g/mol. Its IUPAC name is 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[2-[1-(difluoromethyl)pyrazol-4-yl]-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine.

Molecular Properties

• Compound Name: 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[2-[1-(difluoromethyl)pyrazol-4-yl]-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine
• PubChem CID: 167422574
• Molecular Formula: C25H17Cl2F4N11
• Molecular Weight: 618.39 g/mol
• Exact Mass: 617.10
• IUPAC Name: 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[2-[1-(difluoromethyl)pyrazol-4-yl]-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine
• SMILES: Cn1nnc(F)c1-c1cnn(C(Cc2cnn(C(F)F)c2)c2ccc(-c3c(-n4cc(Cl)nn4)ccc(Cl)c3F)cn2)c1
• InChI: InChI=1S/C25H17Cl2F4N11/c1-39-23(24(29)36-37-39)15-9-34-40(11-15)19(6-13-7-33-42(10-13)25(30)31)17-4-2-14(8-32-17)21-18(5-3-16(26)22(21)28)41-12-20(27)35-38-41/h2-5,7-12,19,25H,6H2,1H3
• InChIKey: IWPSSAWHSDNBTE-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 109.95 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	618.39
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[2-[1-(difluoromethyl)pyrazol-4-yl]-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine?

The IUPAC name of 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[2-[1-(difluoromethyl)pyrazol-4-yl]-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine (CID 167422574) is 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[2-[1-(difluoromethyl)pyrazol-4-yl]-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine.

What is the SMILES notation for 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[2-[1-(difluoromethyl)pyrazol-4-yl]-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine?

The canonical SMILES for 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[2-[1-(difluoromethyl)pyrazol-4-yl]-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine is Cn1nnc(F)c1-c1cnn(C(Cc2cnn(C(F)F)c2)c2ccc(-c3c(-n4cc(Cl)nn4)ccc(Cl)c3F)cn2)c1.

What is the InChIKey of 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[2-[1-(difluoromethyl)pyrazol-4-yl]-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine?

The InChIKey is IWPSSAWHSDNBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl2F4N11/c1-39-23(24(29)36-37-39)15-9-34-40(11-15)19(6-13-7-33-42(10-13)25(30)31)17-4-2-14(8-32-17)21-18(5-3-16(26)22(21)28)41-12-20(27)35-38-41/h2-5,7-12,19,25H,6H2,1H3.

What are the key properties of 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[2-[1-(difluoromethyl)pyrazol-4-yl]-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine?

5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[2-[1-(difluoromethyl)pyrazol-4-yl]-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine has a molecular weight of 618.39 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[2-[1-(difluoromethyl)pyrazol-4-yl]-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine is sourced from PubChem (CID 167422574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).