(E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(2-cyanopyrimidin-5-yl)prop-2-enamide

C17H8F6N8O — CID 168984001

IUPAC(E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(2-cyanopyrimidin-5-yl)prop-2-enamide
SMILESN#Cc1ncc(/C(=C\n2cnc(-c3cc(C(F)(F)F)nc(C(F)(F)F)c3)n2)C(N)=O)cn1
InChIInChI=1S/C17H8F6N8O/c18-16(19,20)11-1-8(2-12(29-11)17(21,22)23)15-28-7-31(30-15)6-10(14(25)32)9-4-26-13(3-24)27-5-9/h1-2,4-7H,(H2,25,32)/b10-6+
InChIKeyUAGYCKYXJHXYQW-UXBLZVDNSA-N
MW454.29 g/mol
LogP2.52
Rot. Bonds4

About (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(2-cyanopyrimidin-5-yl)prop-2-enamide

(E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(2-cyanopyrimidin-5-yl)prop-2-enamide (PubChem CID 168984001) has the molecular formula C17H8F6N8O and a molecular weight of 454.29 g/mol. Its IUPAC name is (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(2-cyanopyrimidin-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(2-cyanopyrimidin-5-yl)prop-2-enamide
PubChem CID168984001
Molecular FormulaC17H8F6N8O
Molecular Weight454.29 g/mol
Exact Mass454.07
IUPAC Name(E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(2-cyanopyrimidin-5-yl)prop-2-enamide
SMILESN#Cc1ncc(/C(=C\n2cnc(-c3cc(C(F)(F)F)nc(C(F)(F)F)c3)n2)C(N)=O)cn1
InChIInChI=1S/C17H8F6N8O/c18-16(19,20)11-1-8(2-12(29-11)17(21,22)23)15-28-7-31(30-15)6-10(14(25)32)9-4-26-13(3-24)27-5-9/h1-2,4-7H,(H2,25,32)/b10-6+
InChIKeyUAGYCKYXJHXYQW-UXBLZVDNSA-N
XLogP2.52
TPSA136.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.29
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Eltanexor
CID 86345880
7-[3-(Trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2777692
2-[5,7-Dimethyl-2-(pyridin-3-YL)-[1,2,4]triazolo[1,5-A]pyrimidin-6-YL]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 50750207
5-Phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 804064
(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2,6-difluoropyridin-3-yl)prop-2-enamide
CID 86580621
(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(5-cyanopyridin-3-yl)prop-2-enamide
CID 86580945
(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2-fluoropyridin-3-yl)prop-2-enamide
CID 86581371
(E)-3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)-2-(pyridin-3-yl)acrylamide
CID 86582891
(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-4-fluoropyrazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide
CID 168275154
5-(4-Fluoro-phenyl)-7-trifluoromethyl-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid amide
CID 646734
(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[6-(trifluoromethyl)pyridin-3-yl]prop-2-enamide
CID 121369398
7-(difluoromethyl)-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1093935

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(2-cyanopyrimidin-5-yl)prop-2-enamide?
The IUPAC name of (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(2-cyanopyrimidin-5-yl)prop-2-enamide (CID 168984001) is (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(2-cyanopyrimidin-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(2-cyanopyrimidin-5-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(2-cyanopyrimidin-5-yl)prop-2-enamide is N#Cc1ncc(/C(=C\n2cnc(-c3cc(C(F)(F)F)nc(C(F)(F)F)c3)n2)C(N)=O)cn1.
What is the InChIKey of (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(2-cyanopyrimidin-5-yl)prop-2-enamide?
The InChIKey is UAGYCKYXJHXYQW-UXBLZVDNSA-N. The full InChI is InChI=1S/C17H8F6N8O/c18-16(19,20)11-1-8(2-12(29-11)17(21,22)23)15-28-7-31(30-15)6-10(14(25)32)9-4-26-13(3-24)27-5-9/h1-2,4-7H,(H2,25,32)/b10-6+.
What are the key properties of (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(2-cyanopyrimidin-5-yl)prop-2-enamide?
(E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(2-cyanopyrimidin-5-yl)prop-2-enamide has a molecular weight of 454.29 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(2-cyanopyrimidin-5-yl)prop-2-enamide is sourced from PubChem (CID 168984001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).