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

C32H40FN7O4S — CID 155421097

About 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

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 (PubChem CID 155421097) has the molecular formula C32H40FN7O4S and a molecular weight of 637.78 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 155421097
• Molecular Formula: C32H40FN7O4S
• Molecular Weight: 637.78 g/mol
• Exact Mass: 637.28
• IUPAC Name: 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
• SMILES: CCOC(=O)C1=C(CN2CCN3C(C2)CN(CC(C)(C)C(=O)O)C3CCC#N)NC(c2nccs2)=N[C@H]1c1cccc(F)c1C
• InChI: InChI=1S/C32H40FN7O4S/c1-5-44-30(41)26-24(36-28(29-35-12-15-45-29)37-27(26)22-8-6-9-23(33)20(22)2)18-38-13-14-40-21(16-38)17-39(25(40)10-7-11-34)19-32(3,4)31(42)43/h6,8-9,12,15,21,25,27H,5,7,10,13-14,16-19H2,1-4H3,(H,36,37)(H,42,43)/t21?,25?,27-/m0/s1
• InChIKey: VOGBEHAIRKFKRS-SIEYJJHGSA-N
• XLogP: 3.54
• TPSA: 134.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.78
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOC(=O)C1=C(CN2CCN3C(C2)CN(CC(C)(C)C(=O)O)C3CCC#N)NC(c2nccs2)=N[C@H]1c1cccc(F)c1C.

What is the InChIKey of 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?

The InChIKey is VOGBEHAIRKFKRS-SIEYJJHGSA-N. The full InChI is InChI=1S/C32H40FN7O4S/c1-5-44-30(41)26-24(36-28(29-35-12-15-45-29)37-27(26)22-8-6-9-23(33)20(22)2)18-38-13-14-40-21(16-38)17-39(25(40)10-7-11-34)19-32(3,4)31(42)43/h6,8-9,12,15,21,25,27H,5,7,10,13-14,16-19H2,1-4H3,(H,36,37)(H,42,43)/t21?,25?,27-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 637.78 g/mol, XLogP of 3.54, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 155421097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).