2-[4-[[2-ethyl-4-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-3-yl]methyl]triazol-1-yl]-N-phenylacetamide

C21H18F3N7O2 — CID 127047573

IUPAC2-[4-[[2-ethyl-4-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-3-yl]methyl]triazol-1-yl]-N-phenylacetamide
SMILESCCc1nc2nc(C(F)(F)F)ccc2c(=O)n1Cc1cn(CC(=O)Nc2ccccc2)nn1
InChIInChI=1S/C21H18F3N7O2/c1-2-17-27-19-15(8-9-16(26-19)21(22,23)24)20(33)31(17)11-14-10-30(29-28-14)12-18(32)25-13-6-4-3-5-7-13/h3-10H,2,11-12H2,1H3,(H,25,32)
InChIKeyZKWBAPIFHYTICQ-UHFFFAOYSA-N
MW457.42 g/mol
LogP2.65
Rot. Bonds6

About 2-[4-[[2-ethyl-4-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-3-yl]methyl]triazol-1-yl]-N-phenylacetamide

2-[4-[[2-ethyl-4-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-3-yl]methyl]triazol-1-yl]-N-phenylacetamide (PubChem CID 127047573) has the molecular formula C21H18F3N7O2 and a molecular weight of 457.42 g/mol. Its IUPAC name is 2-[4-[[2-ethyl-4-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-3-yl]methyl]triazol-1-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[4-[[2-ethyl-4-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-3-yl]methyl]triazol-1-yl]-N-phenylacetamide
PubChem CID127047573
Molecular FormulaC21H18F3N7O2
Molecular Weight457.42 g/mol
Exact Mass457.15
IUPAC Name2-[4-[[2-ethyl-4-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-3-yl]methyl]triazol-1-yl]-N-phenylacetamide
SMILESCCc1nc2nc(C(F)(F)F)ccc2c(=O)n1Cc1cn(CC(=O)Nc2ccccc2)nn1
InChIInChI=1S/C21H18F3N7O2/c1-2-17-27-19-15(8-9-16(26-19)21(22,23)24)20(33)31(17)11-14-10-30(29-28-14)12-18(32)25-13-6-4-3-5-7-13/h3-10H,2,11-12H2,1H3,(H,25,32)
InChIKeyZKWBAPIFHYTICQ-UHFFFAOYSA-N
XLogP2.65
TPSA107.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-ethyl-4-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-3-yl]methyl]triazol-1-yl]-N-phenylacetamide?
The IUPAC name of 2-[4-[[2-ethyl-4-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-3-yl]methyl]triazol-1-yl]-N-phenylacetamide (CID 127047573) is 2-[4-[[2-ethyl-4-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-3-yl]methyl]triazol-1-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[4-[[2-ethyl-4-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-3-yl]methyl]triazol-1-yl]-N-phenylacetamide?
The canonical SMILES for 2-[4-[[2-ethyl-4-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-3-yl]methyl]triazol-1-yl]-N-phenylacetamide is CCc1nc2nc(C(F)(F)F)ccc2c(=O)n1Cc1cn(CC(=O)Nc2ccccc2)nn1.
What is the InChIKey of 2-[4-[[2-ethyl-4-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-3-yl]methyl]triazol-1-yl]-N-phenylacetamide?
The InChIKey is ZKWBAPIFHYTICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N7O2/c1-2-17-27-19-15(8-9-16(26-19)21(22,23)24)20(33)31(17)11-14-10-30(29-28-14)12-18(32)25-13-6-4-3-5-7-13/h3-10H,2,11-12H2,1H3,(H,25,32).
What are the key properties of 2-[4-[[2-ethyl-4-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-3-yl]methyl]triazol-1-yl]-N-phenylacetamide?
2-[4-[[2-ethyl-4-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-3-yl]methyl]triazol-1-yl]-N-phenylacetamide has a molecular weight of 457.42 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-ethyl-4-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-3-yl]methyl]triazol-1-yl]-N-phenylacetamide is sourced from PubChem (CID 127047573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).