(E)-N-[2-(6-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C19H20F3N5O2 — CID 176734380

IUPAC(E)-N-[2-(6-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCCC1Cn2ncnc2CN1C(=O)CNC(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H20F3N5O2/c1-2-15-10-27-16(24-12-25-27)11-26(15)18(29)9-23-17(28)8-5-13-3-6-14(7-4-13)19(20,21)22/h3-8,12,15H,2,9-11H2,1H3,(H,23,28)/b8-5+
InChIKeyXRIOLMYRKYOYNP-VMPITWQZSA-N
MW407.40 g/mol
LogP2.25
Rot. Bonds5

About (E)-N-[2-(6-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[2-(6-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 176734380) has the molecular formula C19H20F3N5O2 and a molecular weight of 407.40 g/mol. Its IUPAC name is (E)-N-[2-(6-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(6-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID176734380
Molecular FormulaC19H20F3N5O2
Molecular Weight407.40 g/mol
Exact Mass407.16
IUPAC Name(E)-N-[2-(6-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCCC1Cn2ncnc2CN1C(=O)CNC(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H20F3N5O2/c1-2-15-10-27-16(24-12-25-27)11-26(15)18(29)9-23-17(28)8-5-13-3-6-14(7-4-13)19(20,21)22/h3-8,12,15H,2,9-11H2,1H3,(H,23,28)/b8-5+
InChIKeyXRIOLMYRKYOYNP-VMPITWQZSA-N
XLogP2.25
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-N-[2-(6-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide with MolForge

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Related Compounds

US10947226, Example 2
CID 139368171
N-[1-[7-[4-(trifluoromethyl)benzoyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]ethyl]acetamide
CID 134800924
US10947226, Example 22
CID 139368178
(E)-N-[2-oxo-2-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734238
(E)-N-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734240
(E)-N-[2-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734252
(E)-N-[2-oxo-2-(5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734289
(E)-N-[2-(6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734313
(E)-N-[2-oxo-2-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734335
(E)-N-[2-(2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734336
(E)-N-[2-[(8R)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734366
N-methyl-7-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-2-carboxamide
CID 176734367

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(6-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-(6-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 176734380) is (E)-N-[2-(6-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(6-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-(6-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is CCC1Cn2ncnc2CN1C(=O)CNC(=O)/C=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-N-[2-(6-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is XRIOLMYRKYOYNP-VMPITWQZSA-N. The full InChI is InChI=1S/C19H20F3N5O2/c1-2-15-10-27-16(24-12-25-27)11-26(15)18(29)9-23-17(28)8-5-13-3-6-14(7-4-13)19(20,21)22/h3-8,12,15H,2,9-11H2,1H3,(H,23,28)/b8-5+.
What are the key properties of (E)-N-[2-(6-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[2-(6-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 407.40 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(6-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 176734380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).