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

C19H16F3N7O — CID 168984004

IUPAC(E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-5-methyl-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide
SMILESCc1nc(-c2cc(C3CC3)nc(C(F)(F)F)c2)nn1/C=C(/C(N)=O)c1cncnc1
InChIInChI=1S/C19H16F3N7O/c1-10-26-18(12-4-15(11-2-3-11)27-16(5-12)19(20,21)22)28-29(10)8-14(17(23)30)13-6-24-9-25-7-13/h4-9,11H,2-3H2,1H3,(H2,23,30)/b14-8+
InChIKeyRAGDIXLJFNGEQA-RIYZIHGNSA-N
MW415.38 g/mol
LogP2.82
Rot. Bonds5

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

(E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-5-methyl-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide (PubChem CID 168984004) has the molecular formula C19H16F3N7O and a molecular weight of 415.38 g/mol. Its IUPAC name is (E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-5-methyl-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-5-methyl-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide
PubChem CID168984004
Molecular FormulaC19H16F3N7O
Molecular Weight415.38 g/mol
Exact Mass415.14
IUPAC Name(E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-5-methyl-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide
SMILESCc1nc(-c2cc(C3CC3)nc(C(F)(F)F)c2)nn1/C=C(/C(N)=O)c1cncnc1
InChIInChI=1S/C19H16F3N7O/c1-10-26-18(12-4-15(11-2-3-11)27-16(5-12)19(20,21)22)28-29(10)8-14(17(23)30)13-6-24-9-25-7-13/h4-9,11H,2-3H2,1H3,(H2,23,30)/b14-8+
InChIKeyRAGDIXLJFNGEQA-RIYZIHGNSA-N
XLogP2.82
TPSA112.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.38
LogP ≤ 52.82
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-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-5-methyl-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide?
The IUPAC name of (E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-5-methyl-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide (CID 168984004) is (E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-5-methyl-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide.
What is the SMILES notation for (E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-5-methyl-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide?
The canonical SMILES for (E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-5-methyl-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide is Cc1nc(-c2cc(C3CC3)nc(C(F)(F)F)c2)nn1/C=C(/C(N)=O)c1cncnc1.
What is the InChIKey of (E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-5-methyl-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide?
The InChIKey is RAGDIXLJFNGEQA-RIYZIHGNSA-N. The full InChI is InChI=1S/C19H16F3N7O/c1-10-26-18(12-4-15(11-2-3-11)27-16(5-12)19(20,21)22)28-29(10)8-14(17(23)30)13-6-24-9-25-7-13/h4-9,11H,2-3H2,1H3,(H2,23,30)/b14-8+.
What are the key properties of (E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-5-methyl-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide?
(E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-5-methyl-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide has a molecular weight of 415.38 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-5-methyl-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide is sourced from PubChem (CID 168984004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).