(E)-3-[4-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide

C18H14F3N7O — CID 168984290

IUPAC(E)-3-[4-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide
SMILESNC(=O)/C(=C/n1cc(-c2cc(C3CC3)nc(C(F)(F)F)c2)nn1)c1cncnc1
InChIInChI=1S/C18H14F3N7O/c19-18(20,21)16-4-11(3-14(25-16)10-1-2-10)15-8-28(27-26-15)7-13(17(22)29)12-5-23-9-24-6-12/h3-10H,1-2H2,(H2,22,29)/b13-7+
InChIKeyZWEZJIBUIQXBIA-NTUHNPAUSA-N
MW401.35 g/mol
LogP2.51
Rot. Bonds5

About (E)-3-[4-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide

(E)-3-[4-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide (PubChem CID 168984290) has the molecular formula C18H14F3N7O and a molecular weight of 401.35 g/mol. Its IUPAC name is (E)-3-[4-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide
PubChem CID168984290
Molecular FormulaC18H14F3N7O
Molecular Weight401.35 g/mol
Exact Mass401.12
IUPAC Name(E)-3-[4-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide
SMILESNC(=O)/C(=C/n1cc(-c2cc(C3CC3)nc(C(F)(F)F)c2)nn1)c1cncnc1
InChIInChI=1S/C18H14F3N7O/c19-18(20,21)16-4-11(3-14(25-16)10-1-2-10)15-8-28(27-26-15)7-13(17(22)29)12-5-23-9-24-6-12/h3-10H,1-2H2,(H2,22,29)/b13-7+
InChIKeyZWEZJIBUIQXBIA-NTUHNPAUSA-N
XLogP2.51
TPSA112.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.35
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide?
The IUPAC name of (E)-3-[4-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide (CID 168984290) is (E)-3-[4-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide?
The canonical SMILES for (E)-3-[4-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide is NC(=O)/C(=C/n1cc(-c2cc(C3CC3)nc(C(F)(F)F)c2)nn1)c1cncnc1.
What is the InChIKey of (E)-3-[4-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide?
The InChIKey is ZWEZJIBUIQXBIA-NTUHNPAUSA-N. The full InChI is InChI=1S/C18H14F3N7O/c19-18(20,21)16-4-11(3-14(25-16)10-1-2-10)15-8-28(27-26-15)7-13(17(22)29)12-5-23-9-24-6-12/h3-10H,1-2H2,(H2,22,29)/b13-7+.
What are the key properties of (E)-3-[4-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide?
(E)-3-[4-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide has a molecular weight of 401.35 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide is sourced from PubChem (CID 168984290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).