2-[4-[5-oxo-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]cyclohexyl]oxyacetamide

C32H35N7O4 — CID 141371046

IUPAC2-[4-[5-oxo-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]cyclohexyl]oxyacetamide
SMILESCCCc1c(Cc2ccc(-c3ccccc3)c(C3=NNC(=O)C3)c2)c(=O)n(C2CCC(OCC(N)=O)CC2)c2ncnn12
InChIInChI=1S/C32H35N7O4/c1-2-6-28-26(16-20-9-14-24(21-7-4-3-5-8-21)25(15-20)27-17-30(41)37-36-27)31(42)38(32-34-19-35-39(28)32)22-10-12-23(13-11-22)43-18-29(33)40/h3-5,7-9,14-15,19,22-23H,2,6,10-13,16-18H2,1H3,(H2,33,40)(H,37,41)
InChIKeyFYGKFRHIERJXKX-UHFFFAOYSA-N
MW581.68 g/mol
LogP3.31
Rot. Bonds10

About 2-[4-[5-oxo-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]cyclohexyl]oxyacetamide

2-[4-[5-oxo-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]cyclohexyl]oxyacetamide (PubChem CID 141371046) has the molecular formula C32H35N7O4 and a molecular weight of 581.68 g/mol. Its IUPAC name is 2-[4-[5-oxo-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]cyclohexyl]oxyacetamide.

Molecular Properties

Compound Name2-[4-[5-oxo-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]cyclohexyl]oxyacetamide
PubChem CID141371046
Molecular FormulaC32H35N7O4
Molecular Weight581.68 g/mol
Exact Mass581.28
IUPAC Name2-[4-[5-oxo-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]cyclohexyl]oxyacetamide
SMILESCCCc1c(Cc2ccc(-c3ccccc3)c(C3=NNC(=O)C3)c2)c(=O)n(C2CCC(OCC(N)=O)CC2)c2ncnn12
InChIInChI=1S/C32H35N7O4/c1-2-6-28-26(16-20-9-14-24(21-7-4-3-5-8-21)25(15-20)27-17-30(41)37-36-27)31(42)38(32-34-19-35-39(28)32)22-10-12-23(13-11-22)43-18-29(33)40/h3-5,7-9,14-15,19,22-23H,2,6,10-13,16-18H2,1H3,(H2,33,40)(H,37,41)
InChIKeyFYGKFRHIERJXKX-UHFFFAOYSA-N
XLogP3.31
TPSA145.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.68
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[4-[5-oxo-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]cyclohexyl]oxyacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-oxo-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]cyclohexyl]oxyacetamide?
The IUPAC name of 2-[4-[5-oxo-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]cyclohexyl]oxyacetamide (CID 141371046) is 2-[4-[5-oxo-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]cyclohexyl]oxyacetamide.
What is the SMILES notation for 2-[4-[5-oxo-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]cyclohexyl]oxyacetamide?
The canonical SMILES for 2-[4-[5-oxo-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]cyclohexyl]oxyacetamide is CCCc1c(Cc2ccc(-c3ccccc3)c(C3=NNC(=O)C3)c2)c(=O)n(C2CCC(OCC(N)=O)CC2)c2ncnn12.
What is the InChIKey of 2-[4-[5-oxo-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]cyclohexyl]oxyacetamide?
The InChIKey is FYGKFRHIERJXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N7O4/c1-2-6-28-26(16-20-9-14-24(21-7-4-3-5-8-21)25(15-20)27-17-30(41)37-36-27)31(42)38(32-34-19-35-39(28)32)22-10-12-23(13-11-22)43-18-29(33)40/h3-5,7-9,14-15,19,22-23H,2,6,10-13,16-18H2,1H3,(H2,33,40)(H,37,41).
What are the key properties of 2-[4-[5-oxo-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]cyclohexyl]oxyacetamide?
2-[4-[5-oxo-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]cyclohexyl]oxyacetamide has a molecular weight of 581.68 g/mol, XLogP of 3.31, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-oxo-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]cyclohexyl]oxyacetamide is sourced from PubChem (CID 141371046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).