(E)-2-(2-cyanopyrimidin-5-yl)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enamide

C19H13F3N8O — CID 170224077

About (E)-2-(2-cyanopyrimidin-5-yl)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enamide

(E)-2-(2-cyanopyrimidin-5-yl)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enamide (PubChem CID 170224077) has the molecular formula C19H13F3N8O and a molecular weight of 426.36 g/mol. Its IUPAC name is (E)-2-(2-cyanopyrimidin-5-yl)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-(2-cyanopyrimidin-5-yl)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enamide
• PubChem CID: 170224077
• Molecular Formula: C19H13F3N8O
• Molecular Weight: 426.36 g/mol
• Exact Mass: 426.12
• IUPAC Name: (E)-2-(2-cyanopyrimidin-5-yl)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enamide
• SMILES: N#Cc1ncc(/C(=C\n2cnc(-c3cc(C4CC4)nc(C(F)(F)F)c3)n2)C(N)=O)cn1
• InChI: InChI=1S/C19H13F3N8O/c20-19(21,22)15-4-11(3-14(28-15)10-1-2-10)18-27-9-30(29-18)8-13(17(24)31)12-6-25-16(5-23)26-7-12/h3-4,6-10H,1-2H2,(H2,24,31)/b13-8+
• InChIKey: COTXOYXACFKFSZ-MDWZMJQESA-N
• XLogP: 2.38
• TPSA: 136.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.36
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-(2-cyanopyrimidin-5-yl)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enamide?

The IUPAC name of (E)-2-(2-cyanopyrimidin-5-yl)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enamide (CID 170224077) is (E)-2-(2-cyanopyrimidin-5-yl)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enamide.

What is the SMILES notation for (E)-2-(2-cyanopyrimidin-5-yl)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enamide?

The canonical SMILES for (E)-2-(2-cyanopyrimidin-5-yl)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enamide is N#Cc1ncc(/C(=C\n2cnc(-c3cc(C4CC4)nc(C(F)(F)F)c3)n2)C(N)=O)cn1.

What is the InChIKey of (E)-2-(2-cyanopyrimidin-5-yl)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enamide?

The InChIKey is COTXOYXACFKFSZ-MDWZMJQESA-N. The full InChI is InChI=1S/C19H13F3N8O/c20-19(21,22)15-4-11(3-14(28-15)10-1-2-10)18-27-9-30(29-18)8-13(17(24)31)12-6-25-16(5-23)26-7-12/h3-4,6-10H,1-2H2,(H2,24,31)/b13-8+.

What are the key properties of (E)-2-(2-cyanopyrimidin-5-yl)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enamide?

(E)-2-(2-cyanopyrimidin-5-yl)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enamide has a molecular weight of 426.36 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(2-cyanopyrimidin-5-yl)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enamide is sourced from PubChem (CID 170224077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).