2-(1-cyanocyclopropyl)-N-[1-[2-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-6-(trifluoromethyl)pyridine-4-carboxamide

C22H17F6N7O2 — CID 164791670

About 2-(1-cyanocyclopropyl)-N-[1-[2-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-6-(trifluoromethyl)pyridine-4-carboxamide

2-(1-cyanocyclopropyl)-N-[1-[2-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-6-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 164791670) has the molecular formula C22H17F6N7O2 and a molecular weight of 525.41 g/mol. Its IUPAC name is 2-(1-cyanocyclopropyl)-N-[1-[2-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-6-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-(1-cyanocyclopropyl)-N-[1-[2-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-6-(trifluoromethyl)pyridine-4-carboxamide
• PubChem CID: 164791670
• Molecular Formula: C22H17F6N7O2
• Molecular Weight: 525.41 g/mol
• Exact Mass: 525.13
• IUPAC Name: 2-(1-cyanocyclopropyl)-N-[1-[2-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-6-(trifluoromethyl)pyridine-4-carboxamide
• SMILES: CC(NC(=O)c1cc(C(F)(F)F)nc(C2(C#N)CC2)c1)c1ncnn1-c1ccc(OCC(F)(F)F)cn1
• InChI: InChI=1S/C22H17F6N7O2/c1-12(18-31-11-32-35(18)17-3-2-14(8-30-17)37-10-21(23,24)25)33-19(36)13-6-15(20(9-29)4-5-20)34-16(7-13)22(26,27)28/h2-3,6-8,11-12H,4-5,10H2,1H3,(H,33,36)
• InChIKey: IOGMTXHZPXYZDL-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 118.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.41
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyanocyclopropyl)-N-[1-[2-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-6-(trifluoromethyl)pyridine-4-carboxamide?

The IUPAC name of 2-(1-cyanocyclopropyl)-N-[1-[2-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-6-(trifluoromethyl)pyridine-4-carboxamide (CID 164791670) is 2-(1-cyanocyclopropyl)-N-[1-[2-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-6-(trifluoromethyl)pyridine-4-carboxamide.

What is the SMILES notation for 2-(1-cyanocyclopropyl)-N-[1-[2-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-6-(trifluoromethyl)pyridine-4-carboxamide?

The canonical SMILES for 2-(1-cyanocyclopropyl)-N-[1-[2-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-6-(trifluoromethyl)pyridine-4-carboxamide is CC(NC(=O)c1cc(C(F)(F)F)nc(C2(C#N)CC2)c1)c1ncnn1-c1ccc(OCC(F)(F)F)cn1.

What is the InChIKey of 2-(1-cyanocyclopropyl)-N-[1-[2-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-6-(trifluoromethyl)pyridine-4-carboxamide?

The InChIKey is IOGMTXHZPXYZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F6N7O2/c1-12(18-31-11-32-35(18)17-3-2-14(8-30-17)37-10-21(23,24)25)33-19(36)13-6-15(20(9-29)4-5-20)34-16(7-13)22(26,27)28/h2-3,6-8,11-12H,4-5,10H2,1H3,(H,33,36).

What are the key properties of 2-(1-cyanocyclopropyl)-N-[1-[2-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-6-(trifluoromethyl)pyridine-4-carboxamide?

2-(1-cyanocyclopropyl)-N-[1-[2-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-6-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 525.41 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-cyanocyclopropyl)-N-[1-[2-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-6-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 164791670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).