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

C31H38FN7O5S — CID 154954153

About 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

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 (PubChem CID 154954153) has the molecular formula C31H38FN7O5S and a molecular weight of 639.75 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 154954153
• Molecular Formula: C31H38FN7O5S
• Molecular Weight: 639.75 g/mol
• Exact Mass: 639.26
• IUPAC Name: 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
• SMILES: CCOC(=O)C1=C(CN2CCN3C(O)N(CC(C)(C)C(=O)O)CC3(CC#N)C2)NC(c2nccs2)=NC1c1cccc(F)c1C
• InChI: InChI=1S/C31H38FN7O5S/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/h6-8,11,14,24,29,43H,5,9,12-13,15-18H2,1-4H3,(H,35,36)(H,41,42)
• InChIKey: KENWJHDLBFFLSU-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 154.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.75
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOC(=O)C1=C(CN2CCN3C(O)N(CC(C)(C)C(=O)O)CC3(CC#N)C2)NC(c2nccs2)=NC1c1cccc(F)c1C.

What is the InChIKey of 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?

The InChIKey is KENWJHDLBFFLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN7O5S/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/h6-8,11,14,24,29,43H,5,9,12-13,15-18H2,1-4H3,(H,35,36)(H,41,42).

What are the key properties of 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?

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 has a molecular weight of 639.75 g/mol, XLogP of 2.47, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 154954153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).