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

C34H38F2N6O4 — CID 141371178

IUPAC4-[4-[3-fluoro-2-(fluoromethyl)-2-hydroxypropoxy]cyclohexyl]-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESCCCc1c(Cc2ccc(-c3ccccc3)c(C3=NNC(=O)C3)c2)c(=O)n(C2CCC(OCC(O)(CF)CF)CC2)c2ncnn12
InChIInChI=1S/C34H38F2N6O4/c1-2-6-30-28(16-22-9-14-26(23-7-4-3-5-8-23)27(15-22)29-17-31(43)40-39-29)32(44)41(33-37-21-38-42(30)33)24-10-12-25(13-11-24)46-20-34(45,18-35)19-36/h3-5,7-9,14-15,21,24-25,45H,2,6,10-13,16-20H2,1H3,(H,40,43)
InChIKeyVMPIJUFHZWQWGR-UHFFFAOYSA-N
MW632.71 g/mol
LogP4.50
Rot. Bonds12

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

4-[4-[3-fluoro-2-(fluoromethyl)-2-hydroxypropoxy]cyclohexyl]-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (PubChem CID 141371178) has the molecular formula C34H38F2N6O4 and a molecular weight of 632.71 g/mol. Its IUPAC name is 4-[4-[3-fluoro-2-(fluoromethyl)-2-hydroxypropoxy]cyclohexyl]-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name4-[4-[3-fluoro-2-(fluoromethyl)-2-hydroxypropoxy]cyclohexyl]-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
PubChem CID141371178
Molecular FormulaC34H38F2N6O4
Molecular Weight632.71 g/mol
Exact Mass632.29
IUPAC Name4-[4-[3-fluoro-2-(fluoromethyl)-2-hydroxypropoxy]cyclohexyl]-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESCCCc1c(Cc2ccc(-c3ccccc3)c(C3=NNC(=O)C3)c2)c(=O)n(C2CCC(OCC(O)(CF)CF)CC2)c2ncnn12
InChIInChI=1S/C34H38F2N6O4/c1-2-6-30-28(16-22-9-14-26(23-7-4-3-5-8-23)27(15-22)29-17-31(43)40-39-29)32(44)41(33-37-21-38-42(30)33)24-10-12-25(13-11-24)46-20-34(45,18-35)19-36/h3-5,7-9,14-15,21,24-25,45H,2,6,10-13,16-20H2,1H3,(H,40,43)
InChIKeyVMPIJUFHZWQWGR-UHFFFAOYSA-N
XLogP4.50
TPSA123.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.71
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-fluoro-2-(fluoromethyl)-2-hydroxypropoxy]cyclohexyl]-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of 4-[4-[3-fluoro-2-(fluoromethyl)-2-hydroxypropoxy]cyclohexyl]-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (CID 141371178) is 4-[4-[3-fluoro-2-(fluoromethyl)-2-hydroxypropoxy]cyclohexyl]-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for 4-[4-[3-fluoro-2-(fluoromethyl)-2-hydroxypropoxy]cyclohexyl]-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for 4-[4-[3-fluoro-2-(fluoromethyl)-2-hydroxypropoxy]cyclohexyl]-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is CCCc1c(Cc2ccc(-c3ccccc3)c(C3=NNC(=O)C3)c2)c(=O)n(C2CCC(OCC(O)(CF)CF)CC2)c2ncnn12.
What is the InChIKey of 4-[4-[3-fluoro-2-(fluoromethyl)-2-hydroxypropoxy]cyclohexyl]-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The InChIKey is VMPIJUFHZWQWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F2N6O4/c1-2-6-30-28(16-22-9-14-26(23-7-4-3-5-8-23)27(15-22)29-17-31(43)40-39-29)32(44)41(33-37-21-38-42(30)33)24-10-12-25(13-11-24)46-20-34(45,18-35)19-36/h3-5,7-9,14-15,21,24-25,45H,2,6,10-13,16-20H2,1H3,(H,40,43).
What are the key properties of 4-[4-[3-fluoro-2-(fluoromethyl)-2-hydroxypropoxy]cyclohexyl]-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
4-[4-[3-fluoro-2-(fluoromethyl)-2-hydroxypropoxy]cyclohexyl]-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one has a molecular weight of 632.71 g/mol, XLogP of 4.50, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-fluoro-2-(fluoromethyl)-2-hydroxypropoxy]cyclohexyl]-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 141371178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).