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

C19H15F3N6O2 — CID 168984133

IUPACmethyl (E)-3-[4-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]triazol-2-yl]-2-pyrimidin-5-ylprop-2-enoate
SMILESCOC(=O)/C(=C/n1ncc(-c2cc(C3CC3)nc(C(F)(F)F)c2)n1)c1cncnc1
InChIInChI=1S/C19H15F3N6O2/c1-30-18(29)14(13-6-23-10-24-7-13)9-28-25-8-16(27-28)12-4-15(11-2-3-11)26-17(5-12)19(20,21)22/h4-11H,2-3H2,1H3/b14-9+
InChIKeyYGXHUQXNYFWLID-NTEUORMPSA-N
MW416.36 g/mol
LogP3.20
Rot. Bonds5

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

methyl (E)-3-[4-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]triazol-2-yl]-2-pyrimidin-5-ylprop-2-enoate (PubChem CID 168984133) has the molecular formula C19H15F3N6O2 and a molecular weight of 416.36 g/mol. Its IUPAC name is methyl (E)-3-[4-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]triazol-2-yl]-2-pyrimidin-5-ylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]triazol-2-yl]-2-pyrimidin-5-ylprop-2-enoate
PubChem CID168984133
Molecular FormulaC19H15F3N6O2
Molecular Weight416.36 g/mol
Exact Mass416.12
IUPAC Namemethyl (E)-3-[4-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]triazol-2-yl]-2-pyrimidin-5-ylprop-2-enoate
SMILESCOC(=O)/C(=C/n1ncc(-c2cc(C3CC3)nc(C(F)(F)F)c2)n1)c1cncnc1
InChIInChI=1S/C19H15F3N6O2/c1-30-18(29)14(13-6-23-10-24-7-13)9-28-25-8-16(27-28)12-4-15(11-2-3-11)26-17(5-12)19(20,21)22/h4-11H,2-3H2,1H3/b14-9+
InChIKeyYGXHUQXNYFWLID-NTEUORMPSA-N
XLogP3.20
TPSA95.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]triazol-2-yl]-2-pyrimidin-5-ylprop-2-enoic acid
CID 168984334
(E)-3-[4-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide
CID 168984290
5-[(E)-3-amino-1-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-3-oxoprop-1-en-2-yl]pyridine-3-carboxylic acid
CID 168984335
2-cyclopropyl-6-(trifluoromethyl)pyridine-4-carboxylic acid;methyl 2-cyclopropyl-6-(trifluoromethyl)pyridine-4-carboxylate
CID 162153894
(E)-2-(2-cyanopyrimidin-5-yl)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enamide
CID 170224077
(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
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
(E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enoic acid
CID 176585147
(E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-isoquinolin-8-ylprop-2-enamide
CID 170270891
ethyl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate
CID 156695946
propan-2-yl (E)-3-[[[amino-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]methylidene]amino]methylideneamino]-2-(5-cyano-3-pyridinyl)prop-2-enoate
CID 170271420
propan-2-yl (E)-2-(5-cyano-3-pyridinyl)-3-[3-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 170271154

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]triazol-2-yl]-2-pyrimidin-5-ylprop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]triazol-2-yl]-2-pyrimidin-5-ylprop-2-enoate (CID 168984133) is methyl (E)-3-[4-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]triazol-2-yl]-2-pyrimidin-5-ylprop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]triazol-2-yl]-2-pyrimidin-5-ylprop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]triazol-2-yl]-2-pyrimidin-5-ylprop-2-enoate is COC(=O)/C(=C/n1ncc(-c2cc(C3CC3)nc(C(F)(F)F)c2)n1)c1cncnc1.
What is the InChIKey of methyl (E)-3-[4-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]triazol-2-yl]-2-pyrimidin-5-ylprop-2-enoate?
The InChIKey is YGXHUQXNYFWLID-NTEUORMPSA-N. The full InChI is InChI=1S/C19H15F3N6O2/c1-30-18(29)14(13-6-23-10-24-7-13)9-28-25-8-16(27-28)12-4-15(11-2-3-11)26-17(5-12)19(20,21)22/h4-11H,2-3H2,1H3/b14-9+.
What are the key properties of methyl (E)-3-[4-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]triazol-2-yl]-2-pyrimidin-5-ylprop-2-enoate?
methyl (E)-3-[4-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]triazol-2-yl]-2-pyrimidin-5-ylprop-2-enoate has a molecular weight of 416.36 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]triazol-2-yl]-2-pyrimidin-5-ylprop-2-enoate is sourced from PubChem (CID 168984133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).