(E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-isoquinolin-8-ylprop-2-enamide

C23H17F3N6O — CID 170270891

IUPAC(E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-isoquinolin-8-ylprop-2-enamide
SMILESNC(=O)/C(=C/n1cnc(-c2cc(C3CC3)nc(C(F)(F)F)c2)n1)c1cccc2ccncc12
InChIInChI=1S/C23H17F3N6O/c24-23(25,26)20-9-15(8-19(30-20)14-4-5-14)22-29-12-32(31-22)11-18(21(27)33)16-3-1-2-13-6-7-28-10-17(13)16/h1-3,6-12,14H,4-5H2,(H2,27,33)/b18-11+
InChIKeyLYLKKTHFGJMRTQ-WOJGMQOQSA-N
MW450.42 g/mol
LogP4.27
Rot. Bonds5

About (E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-isoquinolin-8-ylprop-2-enamide

(E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-isoquinolin-8-ylprop-2-enamide (PubChem CID 170270891) has the molecular formula C23H17F3N6O and a molecular weight of 450.42 g/mol. Its IUPAC name is (E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-isoquinolin-8-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-isoquinolin-8-ylprop-2-enamide
PubChem CID170270891
Molecular FormulaC23H17F3N6O
Molecular Weight450.42 g/mol
Exact Mass450.14
IUPAC Name(E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-isoquinolin-8-ylprop-2-enamide
SMILESNC(=O)/C(=C/n1cnc(-c2cc(C3CC3)nc(C(F)(F)F)c2)n1)c1cccc2ccncc12
InChIInChI=1S/C23H17F3N6O/c24-23(25,26)20-9-15(8-19(30-20)14-4-5-14)22-29-12-32(31-22)11-18(21(27)33)16-3-1-2-13-6-7-28-10-17(13)16/h1-3,6-12,14H,4-5H2,(H2,27,33)/b18-11+
InChIKeyLYLKKTHFGJMRTQ-WOJGMQOQSA-N
XLogP4.27
TPSA99.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 54.27
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-isoquinolin-8-ylprop-2-enamide?
The IUPAC name of (E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-isoquinolin-8-ylprop-2-enamide (CID 170270891) is (E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-isoquinolin-8-ylprop-2-enamide.
What is the SMILES notation for (E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-isoquinolin-8-ylprop-2-enamide?
The canonical SMILES for (E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-isoquinolin-8-ylprop-2-enamide is NC(=O)/C(=C/n1cnc(-c2cc(C3CC3)nc(C(F)(F)F)c2)n1)c1cccc2ccncc12.
What is the InChIKey of (E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-isoquinolin-8-ylprop-2-enamide?
The InChIKey is LYLKKTHFGJMRTQ-WOJGMQOQSA-N. The full InChI is InChI=1S/C23H17F3N6O/c24-23(25,26)20-9-15(8-19(30-20)14-4-5-14)22-29-12-32(31-22)11-18(21(27)33)16-3-1-2-13-6-7-28-10-17(13)16/h1-3,6-12,14H,4-5H2,(H2,27,33)/b18-11+.
What are the key properties of (E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-isoquinolin-8-ylprop-2-enamide?
(E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-isoquinolin-8-ylprop-2-enamide has a molecular weight of 450.42 g/mol, XLogP of 4.27, 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-isoquinolin-8-ylprop-2-enamide is sourced from PubChem (CID 170270891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).