2-[[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)but-2-en-2-yl]amino]-2-phenylacetamide

C24H20F6N6O2 — CID 76781456

IUPAC2-[[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)but-2-en-2-yl]amino]-2-phenylacetamide
SMILESNC(=O)C(NC(=CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F)c1ccccc1
InChIInChI=1S/C24H20F6N6O2/c25-16-11-18(27)17(26)9-14(16)8-15(32-21(22(31)38)13-4-2-1-3-5-13)10-20(37)35-6-7-36-19(12-35)33-34-23(36)24(28,29)30/h1-5,9-11,21,32H,6-8,12H2,(H2,31,38)
InChIKeyPKFNIQXTCJPYGT-UHFFFAOYSA-N
MW538.45 g/mol
LogP3.00
Rot. Bonds7

About 2-[[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)but-2-en-2-yl]amino]-2-phenylacetamide

2-[[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)but-2-en-2-yl]amino]-2-phenylacetamide (PubChem CID 76781456) has the molecular formula C24H20F6N6O2 and a molecular weight of 538.45 g/mol. Its IUPAC name is 2-[[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)but-2-en-2-yl]amino]-2-phenylacetamide.

Molecular Properties

Compound Name2-[[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)but-2-en-2-yl]amino]-2-phenylacetamide
PubChem CID76781456
Molecular FormulaC24H20F6N6O2
Molecular Weight538.45 g/mol
Exact Mass538.16
IUPAC Name2-[[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)but-2-en-2-yl]amino]-2-phenylacetamide
SMILESNC(=O)C(NC(=CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F)c1ccccc1
InChIInChI=1S/C24H20F6N6O2/c25-16-11-18(27)17(26)9-14(16)8-15(32-21(22(31)38)13-4-2-1-3-5-13)10-20(37)35-6-7-36-19(12-35)33-34-23(36)24(28,29)30/h1-5,9-11,21,32H,6-8,12H2,(H2,31,38)
InChIKeyPKFNIQXTCJPYGT-UHFFFAOYSA-N
XLogP3.00
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.45
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)but-2-en-2-yl]amino]-2-phenylacetamide?
The IUPAC name of 2-[[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)but-2-en-2-yl]amino]-2-phenylacetamide (CID 76781456) is 2-[[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)but-2-en-2-yl]amino]-2-phenylacetamide.
What is the SMILES notation for 2-[[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)but-2-en-2-yl]amino]-2-phenylacetamide?
The canonical SMILES for 2-[[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)but-2-en-2-yl]amino]-2-phenylacetamide is NC(=O)C(NC(=CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F)c1ccccc1.
What is the InChIKey of 2-[[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)but-2-en-2-yl]amino]-2-phenylacetamide?
The InChIKey is PKFNIQXTCJPYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F6N6O2/c25-16-11-18(27)17(26)9-14(16)8-15(32-21(22(31)38)13-4-2-1-3-5-13)10-20(37)35-6-7-36-19(12-35)33-34-23(36)24(28,29)30/h1-5,9-11,21,32H,6-8,12H2,(H2,31,38).
What are the key properties of 2-[[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)but-2-en-2-yl]amino]-2-phenylacetamide?
2-[[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)but-2-en-2-yl]amino]-2-phenylacetamide has a molecular weight of 538.45 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)but-2-en-2-yl]amino]-2-phenylacetamide is sourced from PubChem (CID 76781456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).