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

C27H19Cl2F2N9 — CID 167422876

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

5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[2-(4-fluorophenyl)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine (PubChem CID 167422876) has the molecular formula C27H19Cl2F2N9 and a molecular weight of 578.41 g/mol. Its IUPAC name is 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[2-(4-fluorophenyl)-1-[4-(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-(4-fluorophenyl)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine
• PubChem CID: 167422876
• Molecular Formula: C27H19Cl2F2N9
• Molecular Weight: 578.41 g/mol
• Exact Mass: 577.11
• IUPAC Name: 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[2-(4-fluorophenyl)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine
• SMILES: Cn1nncc1-c1cnn(C(Cc2ccc(F)cc2)c2ccc(-c3c(-n4cc(Cl)nn4)ccc(Cl)c3F)cn2)c1
• InChI: InChI=1S/C27H19Cl2F2N9/c1-38-24(13-33-36-38)18-12-34-39(14-18)23(10-16-2-5-19(30)6-3-16)21-8-4-17(11-32-21)26-22(9-7-20(28)27(26)31)40-15-25(29)35-37-40/h2-9,11-15,23H,10H2,1H3
• InChIKey: NINYPTOZOBWTNF-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 92.13 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.41
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[2-(4-fluorophenyl)-1-[4-(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-(4-fluorophenyl)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine (CID 167422876) is 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[2-(4-fluorophenyl)-1-[4-(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-(4-fluorophenyl)-1-[4-(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-(4-fluorophenyl)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine is Cn1nncc1-c1cnn(C(Cc2ccc(F)cc2)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-(4-fluorophenyl)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine?

The InChIKey is NINYPTOZOBWTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Cl2F2N9/c1-38-24(13-33-36-38)18-12-34-39(14-18)23(10-16-2-5-19(30)6-3-16)21-8-4-17(11-32-21)26-22(9-7-20(28)27(26)31)40-15-25(29)35-37-40/h2-9,11-15,23H,10H2,1H3.

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

5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[2-(4-fluorophenyl)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine has a molecular weight of 578.41 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[2-(4-fluorophenyl)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine is sourced from PubChem (CID 167422876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).