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

C20H17F3N6O — CID 170270803

IUPAC(E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(6-methyl-3-pyridinyl)prop-2-enamide
SMILESCc1ccc(/C(=C\n2cnc(-c3cc(C4CC4)nc(C(F)(F)F)c3)n2)C(N)=O)cn1
InChIInChI=1S/C20H17F3N6O/c1-11-2-3-13(8-25-11)15(18(24)30)9-29-10-26-19(28-29)14-6-16(12-4-5-12)27-17(7-14)20(21,22)23/h2-3,6-10,12H,4-5H2,1H3,(H2,24,30)/b15-9+
InChIKeyUCHLWSYIXKJCEG-OQLLNIDSSA-N
MW414.39 g/mol
LogP3.42
Rot. Bonds5

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

(E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(6-methyl-3-pyridinyl)prop-2-enamide (PubChem CID 170270803) has the molecular formula C20H17F3N6O and a molecular weight of 414.39 g/mol. Its IUPAC name is (E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(6-methyl-3-pyridinyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(6-methyl-3-pyridinyl)prop-2-enamide
PubChem CID170270803
Molecular FormulaC20H17F3N6O
Molecular Weight414.39 g/mol
Exact Mass414.14
IUPAC Name(E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(6-methyl-3-pyridinyl)prop-2-enamide
SMILESCc1ccc(/C(=C\n2cnc(-c3cc(C4CC4)nc(C(F)(F)F)c3)n2)C(N)=O)cn1
InChIInChI=1S/C20H17F3N6O/c1-11-2-3-13(8-25-11)15(18(24)30)9-29-10-26-19(28-29)14-6-16(12-4-5-12)27-17(7-14)20(21,22)23/h2-3,6-10,12H,4-5H2,1H3,(H2,24,30)/b15-9+
InChIKeyUCHLWSYIXKJCEG-OQLLNIDSSA-N
XLogP3.42
TPSA99.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]-1,2,4-triazol-1-yl]-2-(6-methyl-3-pyridinyl)prop-2-enamide?
The IUPAC name of (E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(6-methyl-3-pyridinyl)prop-2-enamide (CID 170270803) is (E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(6-methyl-3-pyridinyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(6-methyl-3-pyridinyl)prop-2-enamide?
The canonical SMILES for (E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(6-methyl-3-pyridinyl)prop-2-enamide is Cc1ccc(/C(=C\n2cnc(-c3cc(C4CC4)nc(C(F)(F)F)c3)n2)C(N)=O)cn1.
What is the InChIKey of (E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(6-methyl-3-pyridinyl)prop-2-enamide?
The InChIKey is UCHLWSYIXKJCEG-OQLLNIDSSA-N. The full InChI is InChI=1S/C20H17F3N6O/c1-11-2-3-13(8-25-11)15(18(24)30)9-29-10-26-19(28-29)14-6-16(12-4-5-12)27-17(7-14)20(21,22)23/h2-3,6-10,12H,4-5H2,1H3,(H2,24,30)/b15-9+.
What are the key properties of (E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(6-methyl-3-pyridinyl)prop-2-enamide?
(E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(6-methyl-3-pyridinyl)prop-2-enamide has a molecular weight of 414.39 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(6-methyl-3-pyridinyl)prop-2-enamide is sourced from PubChem (CID 170270803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).