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

C27H18Cl2F4N10 — CID 167421949

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

5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]pyridine (PubChem CID 167421949) has the molecular formula C27H18Cl2F4N10 and a molecular weight of 629.41 g/mol. Its IUPAC name is 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]pyridine.

Molecular Properties

• Compound Name: 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]pyridine
• PubChem CID: 167421949
• Molecular Formula: C27H18Cl2F4N10
• Molecular Weight: 629.41 g/mol
• Exact Mass: 628.10
• IUPAC Name: 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]pyridine
• SMILES: Cn1nncc1-c1cnn(C(Cc2ccc(C(F)(F)F)nc2)c2ccc(-c3c(-n4cc(Cl)nn4)ccc(Cl)c3F)cn2)c1
• InChI: InChI=1S/C27H18Cl2F4N10/c1-41-22(12-36-39-41)17-11-37-42(13-17)21(8-15-2-7-23(35-9-15)27(31,32)33)19-5-3-16(10-34-19)25-20(6-4-18(28)26(25)30)43-14-24(29)38-40-43/h2-7,9-14,21H,8H2,1H3
• InChIKey: KTUNVGDVSGJYKZ-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 105.02 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.41
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]pyridine (CID 167421949) is 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]pyridine.

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

The canonical SMILES for 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]pyridine is Cn1nncc1-c1cnn(C(Cc2ccc(C(F)(F)F)nc2)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-[1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]pyridine?

The InChIKey is KTUNVGDVSGJYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18Cl2F4N10/c1-41-22(12-36-39-41)17-11-37-42(13-17)21(8-15-2-7-23(35-9-15)27(31,32)33)19-5-3-16(10-34-19)25-20(6-4-18(28)26(25)30)43-14-24(29)38-40-43/h2-7,9-14,21H,8H2,1H3.

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

5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]pyridine has a molecular weight of 629.41 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]pyridine is sourced from PubChem (CID 167421949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).