propan-2-yl (E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enoate

C22H19F4N5O2 — CID 176585160

IUPACpropan-2-yl (E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enoate
SMILESCC(C)OC(=O)/C(=C/n1cnc(-c2cc(C3CC3)nc(C(F)(F)F)c2)n1)c1cccc(F)n1
InChIInChI=1S/C22H19F4N5O2/c1-12(2)33-21(32)15(16-4-3-5-19(23)29-16)10-31-11-27-20(30-31)14-8-17(13-6-7-13)28-18(9-14)22(24,25)26/h3-5,8-13H,6-7H2,1-2H3/b15-10+
InChIKeyMLVGYRJMBAXANX-XNTDXEJSSA-N
MW461.42 g/mol
LogP4.72
Rot. Bonds6

About propan-2-yl (E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enoate

propan-2-yl (E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enoate (PubChem CID 176585160) has the molecular formula C22H19F4N5O2 and a molecular weight of 461.42 g/mol. Its IUPAC name is propan-2-yl (E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enoate
PubChem CID176585160
Molecular FormulaC22H19F4N5O2
Molecular Weight461.42 g/mol
Exact Mass461.15
IUPAC Namepropan-2-yl (E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enoate
SMILESCC(C)OC(=O)/C(=C/n1cnc(-c2cc(C3CC3)nc(C(F)(F)F)c2)n1)c1cccc(F)n1
InChIInChI=1S/C22H19F4N5O2/c1-12(2)33-21(32)15(16-4-3-5-19(23)29-16)10-31-11-27-20(30-31)14-8-17(13-6-7-13)28-18(9-14)22(24,25)26/h3-5,8-13H,6-7H2,1-2H3/b15-10+
InChIKeyMLVGYRJMBAXANX-XNTDXEJSSA-N
XLogP4.72
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.42
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze propan-2-yl (E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enoate?
The IUPAC name of propan-2-yl (E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enoate (CID 176585160) is propan-2-yl (E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enoate.
What is the SMILES notation for propan-2-yl (E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enoate?
The canonical SMILES for propan-2-yl (E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enoate is CC(C)OC(=O)/C(=C/n1cnc(-c2cc(C3CC3)nc(C(F)(F)F)c2)n1)c1cccc(F)n1.
What is the InChIKey of propan-2-yl (E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enoate?
The InChIKey is MLVGYRJMBAXANX-XNTDXEJSSA-N. The full InChI is InChI=1S/C22H19F4N5O2/c1-12(2)33-21(32)15(16-4-3-5-19(23)29-16)10-31-11-27-20(30-31)14-8-17(13-6-7-13)28-18(9-14)22(24,25)26/h3-5,8-13H,6-7H2,1-2H3/b15-10+.
What are the key properties of propan-2-yl (E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enoate?
propan-2-yl (E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enoate has a molecular weight of 461.42 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enoate is sourced from PubChem (CID 176585160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).