[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-4-carboxylate

C28H26F3N7O4 — CID 139476499

IUPAC[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-4-carboxylate
SMILESCCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2COC(=O)c2ccncc2)n(CC)c1=O
InChIInChI=1S/C28H26F3N7O4/c1-3-12-37-25(39)22-24(36(4-2)27(37)41)34-23(38(22)17-42-26(40)19-8-10-32-11-9-19)20-14-33-35(16-20)15-18-6-5-7-21(13-18)28(29,30)31/h5-11,13-14,16H,3-4,12,15,17H2,1-2H3
InChIKeyRSLPJXPKYXYLRS-UHFFFAOYSA-N
MW581.56 g/mol
LogP3.93
Rot. Bonds9

About [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-4-carboxylate

[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-4-carboxylate (PubChem CID 139476499) has the molecular formula C28H26F3N7O4 and a molecular weight of 581.56 g/mol. Its IUPAC name is [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-4-carboxylate.

Molecular Properties

Compound Name[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-4-carboxylate
PubChem CID139476499
Molecular FormulaC28H26F3N7O4
Molecular Weight581.56 g/mol
Exact Mass581.20
IUPAC Name[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-4-carboxylate
SMILESCCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2COC(=O)c2ccncc2)n(CC)c1=O
InChIInChI=1S/C28H26F3N7O4/c1-3-12-37-25(39)22-24(36(4-2)27(37)41)34-23(38(22)17-42-26(40)19-8-10-32-11-9-19)20-14-33-35(16-20)15-18-6-5-7-21(13-18)28(29,30)31/h5-11,13-14,16H,3-4,12,15,17H2,1-2H3
InChIKeyRSLPJXPKYXYLRS-UHFFFAOYSA-N
XLogP3.93
TPSA118.83 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.56
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

2-methyl-3-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)-4-N-[[6-(trifluoromethyl)pyridin-3-yl]methyl]pyrazole-3,4-dicarboxamide
CID 53469250
5-[2-(3-fluoro-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-7-ylcarbamoyl]-1-methyl-1H-pyrazole-4-carboxylic acid ethyl ester
CID 67774601
methyl 1-methyl-5-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-ylcarbamoyl)-1H-pyrazole-4-carboxylate
CID 57378953
1-methyl-5-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)-4-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrazole-4,5-dicarboxamide
CID 165415461
1-methyl-5-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)-4-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]pyrazole-4,5-dicarboxamide
CID 165415462
Methyl 4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]benzoate
CID 134220578
Methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazo[4,5-b]pyridine-6-carboxylate
CID 155516551
Ethyl 1-methyl-5-[methyl-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)carbamoyl]pyrazole-4-carboxylate
CID 165415241
methyl 1-{[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}-1H-indole-3-carboxylate
CID 1093956
[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]{4-[(1-methyl-1H-pyrazol-5-yl)carbonyl]piperazin-1-yl}methanone
CID 19578429
[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]{4-[(1-methyl-1H-pyrazol-5-yl)carbonyl]piperazin-1-yl}methanone
CID 3305222
Ethyl 5-({5-methyl-7-[3-(trifluoromethyl)phenyl]-imidazo[5,1-f][1,2,4]triazin-2-yl}amino)nicotinate
CID 11236071

Frequently Asked Questions

What is the IUPAC name of [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-4-carboxylate?
The IUPAC name of [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-4-carboxylate (CID 139476499) is [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-4-carboxylate.
What is the SMILES notation for [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-4-carboxylate?
The canonical SMILES for [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-4-carboxylate is CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2COC(=O)c2ccncc2)n(CC)c1=O.
What is the InChIKey of [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-4-carboxylate?
The InChIKey is RSLPJXPKYXYLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N7O4/c1-3-12-37-25(39)22-24(36(4-2)27(37)41)34-23(38(22)17-42-26(40)19-8-10-32-11-9-19)20-14-33-35(16-20)15-18-6-5-7-21(13-18)28(29,30)31/h5-11,13-14,16H,3-4,12,15,17H2,1-2H3.
What are the key properties of [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-4-carboxylate?
[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-4-carboxylate has a molecular weight of 581.56 g/mol, XLogP of 3.93, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-4-carboxylate is sourced from PubChem (CID 139476499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).