3-(1-cyanocyclopropyl)-N-[1-[3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide

C25H19F6N5O2 — CID 164792439

About 3-(1-cyanocyclopropyl)-N-[1-[3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide

3-(1-cyanocyclopropyl)-N-[1-[3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide (PubChem CID 164792439) has the molecular formula C25H19F6N5O2 and a molecular weight of 535.45 g/mol. Its IUPAC name is 3-(1-cyanocyclopropyl)-N-[1-[3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 3-(1-cyanocyclopropyl)-N-[1-[3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide
• PubChem CID: 164792439
• Molecular Formula: C25H19F6N5O2
• Molecular Weight: 535.45 g/mol
• Exact Mass: 535.14
• IUPAC Name: 3-(1-cyanocyclopropyl)-N-[1-[3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide
• SMILES: CC(NC(=O)c1cc(C(F)(F)F)cc(C2(C#N)CC2)c1)c1nccnc1-c1ccc(OCC(F)(F)F)cn1
• InChI: InChI=1S/C25H19F6N5O2/c1-14(20-21(34-7-6-33-20)19-3-2-18(11-35-19)38-13-24(26,27)28)36-22(37)15-8-16(23(12-32)4-5-23)10-17(9-15)25(29,30)31/h2-3,6-11,14H,4-5,13H2,1H3,(H,36,37)
• InChIKey: UFWZWEOALUQPED-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 100.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.45
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyanocyclopropyl)-N-[1-[3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide?

The IUPAC name of 3-(1-cyanocyclopropyl)-N-[1-[3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide (CID 164792439) is 3-(1-cyanocyclopropyl)-N-[1-[3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide.

What is the SMILES notation for 3-(1-cyanocyclopropyl)-N-[1-[3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide?

The canonical SMILES for 3-(1-cyanocyclopropyl)-N-[1-[3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide is CC(NC(=O)c1cc(C(F)(F)F)cc(C2(C#N)CC2)c1)c1nccnc1-c1ccc(OCC(F)(F)F)cn1.

What is the InChIKey of 3-(1-cyanocyclopropyl)-N-[1-[3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide?

The InChIKey is UFWZWEOALUQPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F6N5O2/c1-14(20-21(34-7-6-33-20)19-3-2-18(11-35-19)38-13-24(26,27)28)36-22(37)15-8-16(23(12-32)4-5-23)10-17(9-15)25(29,30)31/h2-3,6-11,14H,4-5,13H2,1H3,(H,36,37).

What are the key properties of 3-(1-cyanocyclopropyl)-N-[1-[3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide?

3-(1-cyanocyclopropyl)-N-[1-[3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 535.45 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-cyanocyclopropyl)-N-[1-[3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 164792439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).