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

C19H15F3N6O2 — CID 168984099

IUPACmethyl (E)-3-[4-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate
SMILESCOC(=O)/C(=C/n1cc(-c2cc(C3CC3)nc(C(F)(F)F)c2)nn1)c1cncnc1
InChIInChI=1S/C19H15F3N6O2/c1-30-18(29)14(13-6-23-10-24-7-13)8-28-9-16(26-27-28)12-4-15(11-2-3-11)25-17(5-12)19(20,21)22/h4-11H,2-3H2,1H3/b14-8+
InChIKeyFTPYTYARGZHEFL-RIYZIHGNSA-N
MW416.36 g/mol
LogP3.20
Rot. Bonds5

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

methyl (E)-3-[4-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate (PubChem CID 168984099) 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-1-yl]-2-pyrimidin-5-ylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate
PubChem CID168984099
Molecular FormulaC19H15F3N6O2
Molecular Weight416.36 g/mol
Exact Mass416.12
IUPAC Namemethyl (E)-3-[4-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate
SMILESCOC(=O)/C(=C/n1cc(-c2cc(C3CC3)nc(C(F)(F)F)c2)nn1)c1cncnc1
InChIInChI=1S/C19H15F3N6O2/c1-30-18(29)14(13-6-23-10-24-7-13)8-28-9-16(26-27-28)12-4-15(11-2-3-11)25-17(5-12)19(20,21)22/h4-11H,2-3H2,1H3/b14-8+
InChIKeyFTPYTYARGZHEFL-RIYZIHGNSA-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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate (CID 168984099) is methyl (E)-3-[4-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate is COC(=O)/C(=C/n1cc(-c2cc(C3CC3)nc(C(F)(F)F)c2)nn1)c1cncnc1.
What is the InChIKey of methyl (E)-3-[4-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate?
The InChIKey is FTPYTYARGZHEFL-RIYZIHGNSA-N. The full InChI is InChI=1S/C19H15F3N6O2/c1-30-18(29)14(13-6-23-10-24-7-13)8-28-9-16(26-27-28)12-4-15(11-2-3-11)25-17(5-12)19(20,21)22/h4-11H,2-3H2,1H3/b14-8+.
What are the key properties of methyl (E)-3-[4-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate?
methyl (E)-3-[4-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]triazol-1-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-1-yl]-2-pyrimidin-5-ylprop-2-enoate is sourced from PubChem (CID 168984099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).