3-[8a-(cyanomethyl)-7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid

C31H36FN7O5S — CID 154954164

IUPAC3-[8a-(cyanomethyl)-7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid
SMILESCCOC(=O)C1=C(CN2CCN3C(=O)N(CC(C)(C)C(=O)O)CC3(CC#N)C2)NC(c2nccs2)=N[C@H]1c1cccc(F)c1C
InChIInChI=1S/C31H36FN7O5S/c1-5-44-27(40)23-22(35-25(26-34-11-14-45-26)36-24(23)20-7-6-8-21(32)19(20)2)15-37-12-13-39-29(43)38(16-30(3,4)28(41)42)18-31(39,17-37)9-10-33/h6-8,11,14,24H,5,9,12-13,15-18H2,1-4H3,(H,35,36)(H,41,42)/t24-,31?/m0/s1
InChIKeyWZJBXFGYURLMCO-ACXKHFGCSA-N
MW637.74 g/mol
LogP3.32
Rot. Bonds10

About 3-[8a-(cyanomethyl)-7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid

3-[8a-(cyanomethyl)-7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 154954164) has the molecular formula C31H36FN7O5S and a molecular weight of 637.74 g/mol. Its IUPAC name is 3-[8a-(cyanomethyl)-7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[8a-(cyanomethyl)-7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid
PubChem CID154954164
Molecular FormulaC31H36FN7O5S
Molecular Weight637.74 g/mol
Exact Mass637.25
IUPAC Name3-[8a-(cyanomethyl)-7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid
SMILESCCOC(=O)C1=C(CN2CCN3C(=O)N(CC(C)(C)C(=O)O)CC3(CC#N)C2)NC(c2nccs2)=N[C@H]1c1cccc(F)c1C
InChIInChI=1S/C31H36FN7O5S/c1-5-44-27(40)23-22(35-25(26-34-11-14-45-26)36-24(23)20-7-6-8-21(32)19(20)2)15-37-12-13-39-29(43)38(16-30(3,4)28(41)42)18-31(39,17-37)9-10-33/h6-8,11,14,24H,5,9,12-13,15-18H2,1-4H3,(H,35,36)(H,41,42)/t24-,31?/m0/s1
InChIKeyWZJBXFGYURLMCO-ACXKHFGCSA-N
XLogP3.32
TPSA151.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.74
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[8a-(cyanomethyl)-7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid with MolForge

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Related Compounds

3-[8a-(cyanomethyl)-7-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-hydroxy-3,5,6,8-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid
CID 154954153
3-[(8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8a-methyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid
CID 156782302
3-[7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid
CID 146555106
3-[3-(2-cyanoethyl)-7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid
CID 155421097
3-[[7-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8a-methyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-2-yl]methyl]oxetane-3-carboxylic acid
CID 154954158
3-[(8aS)-7-[[2-(3,5-difluoro-2-pyridinyl)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-1,4-dihydropyrimidin-6-yl]methyl]-8a-methyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid;3-[[(8aS)-7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8a-methyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-2-yl]methyl]oxolane-3-carboxylic acid;sulfane
CID 163672927
2-[1-[4-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazine-1-carbonyl]piperidin-4-yl]-2-methylpropanoic acid
CID 175129177
3-[(3R)-7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-(methanesulfonamido)-3-methyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid
CID 155421102
ethyl (4S)-6-[[(3aR,7aR)-3a-hydroxy-7a-methyl-1-oxo-3,4,6,7-tetrahydro-2H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 167108202
ethyl (4S)-6-[[(1S,6R)-7-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-1-hydroxy-3,7-diazabicyclo[4.2.0]octan-3-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 167107824
3-[(3aS,6aR)-1-[[4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoro-4-oxo-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrol-5-yl]-2,2-dimethylpropanoic acid
CID 163284146
(2R)-3-[(3aS,6aR)-4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-2-hydroxy-2-methylpropanoic acid
CID 175771738

Frequently Asked Questions

What is the IUPAC name of 3-[8a-(cyanomethyl)-7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[8a-(cyanomethyl)-7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid (CID 154954164) is 3-[8a-(cyanomethyl)-7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[8a-(cyanomethyl)-7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[8a-(cyanomethyl)-7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid is CCOC(=O)C1=C(CN2CCN3C(=O)N(CC(C)(C)C(=O)O)CC3(CC#N)C2)NC(c2nccs2)=N[C@H]1c1cccc(F)c1C.
What is the InChIKey of 3-[8a-(cyanomethyl)-7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is WZJBXFGYURLMCO-ACXKHFGCSA-N. The full InChI is InChI=1S/C31H36FN7O5S/c1-5-44-27(40)23-22(35-25(26-34-11-14-45-26)36-24(23)20-7-6-8-21(32)19(20)2)15-37-12-13-39-29(43)38(16-30(3,4)28(41)42)18-31(39,17-37)9-10-33/h6-8,11,14,24H,5,9,12-13,15-18H2,1-4H3,(H,35,36)(H,41,42)/t24-,31?/m0/s1.
What are the key properties of 3-[8a-(cyanomethyl)-7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid?
3-[8a-(cyanomethyl)-7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 637.74 g/mol, XLogP of 3.32, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8a-(cyanomethyl)-7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 154954164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).