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

C18H13F3N6O2 — CID 168984334

IUPAC(E)-3-[4-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]triazol-2-yl]-2-pyrimidin-5-ylprop-2-enoic acid
SMILESO=C(O)/C(=C/n1ncc(-c2cc(C3CC3)nc(C(F)(F)F)c2)n1)c1cncnc1
InChIInChI=1S/C18H13F3N6O2/c19-18(20,21)16-4-11(3-14(25-16)10-1-2-10)15-7-24-27(26-15)8-13(17(28)29)12-5-22-9-23-6-12/h3-10H,1-2H2,(H,28,29)/b13-8+
InChIKeyDWZMOTDFIPNAKL-MDWZMJQESA-N
MW402.34 g/mol
LogP3.11
Rot. Bonds5

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

(E)-3-[4-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]triazol-2-yl]-2-pyrimidin-5-ylprop-2-enoic acid (PubChem CID 168984334) has the molecular formula C18H13F3N6O2 and a molecular weight of 402.34 g/mol. Its IUPAC name is (E)-3-[4-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]triazol-2-yl]-2-pyrimidin-5-ylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]triazol-2-yl]-2-pyrimidin-5-ylprop-2-enoic acid
PubChem CID168984334
Molecular FormulaC18H13F3N6O2
Molecular Weight402.34 g/mol
Exact Mass402.11
IUPAC Name(E)-3-[4-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]triazol-2-yl]-2-pyrimidin-5-ylprop-2-enoic acid
SMILESO=C(O)/C(=C/n1ncc(-c2cc(C3CC3)nc(C(F)(F)F)c2)n1)c1cncnc1
InChIInChI=1S/C18H13F3N6O2/c19-18(20,21)16-4-11(3-14(25-16)10-1-2-10)15-7-24-27(26-15)8-13(17(28)29)12-5-22-9-23-6-12/h3-10H,1-2H2,(H,28,29)/b13-8+
InChIKeyDWZMOTDFIPNAKL-MDWZMJQESA-N
XLogP3.11
TPSA106.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.34
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]pyrazole-4-carboxylic acid
CID 58521722
(E)-3-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-2-pyrimidin-5-ylprop-2-enoic acid
CID 130177001
3-[6-[[4-[2-Amino-6-(2,3-difluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]butanoic acid
CID 135241476
1-[4-[6-[5-[[6-(1,1-Difluoroethyl)pyrazin-2-yl]amino]-1-methylpyrazol-4-yl]pyridin-3-yl]cyclohexa-1,5-dien-1-yl]cyclopropane-1-carboxylic acid
CID 137534710
(E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-5-methyl-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide
CID 168984004
methyl (E)-3-[3-[6-cyclopropyl-2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate
CID 168984011
(E)-3-[3-[2-tert-butyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoic acid
CID 168984023
methyl (E)-3-[3-[2-tert-butyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate
CID 168984027
methyl (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate
CID 168984069
methyl (E)-3-[3-[4,6-bis(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate
CID 168984090
methyl (E)-3-[4-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate
CID 168984099
(E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoic acid
CID 168984119

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]triazol-2-yl]-2-pyrimidin-5-ylprop-2-enoic acid?
The IUPAC name of (E)-3-[4-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]triazol-2-yl]-2-pyrimidin-5-ylprop-2-enoic acid (CID 168984334) is (E)-3-[4-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]triazol-2-yl]-2-pyrimidin-5-ylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]triazol-2-yl]-2-pyrimidin-5-ylprop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]triazol-2-yl]-2-pyrimidin-5-ylprop-2-enoic acid is O=C(O)/C(=C/n1ncc(-c2cc(C3CC3)nc(C(F)(F)F)c2)n1)c1cncnc1.
What is the InChIKey of (E)-3-[4-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]triazol-2-yl]-2-pyrimidin-5-ylprop-2-enoic acid?
The InChIKey is DWZMOTDFIPNAKL-MDWZMJQESA-N. The full InChI is InChI=1S/C18H13F3N6O2/c19-18(20,21)16-4-11(3-14(25-16)10-1-2-10)15-7-24-27(26-15)8-13(17(28)29)12-5-22-9-23-6-12/h3-10H,1-2H2,(H,28,29)/b13-8+.
What are the key properties of (E)-3-[4-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]triazol-2-yl]-2-pyrimidin-5-ylprop-2-enoic acid?
(E)-3-[4-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]triazol-2-yl]-2-pyrimidin-5-ylprop-2-enoic acid has a molecular weight of 402.34 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]triazol-2-yl]-2-pyrimidin-5-ylprop-2-enoic acid is sourced from PubChem (CID 168984334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).