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

C63H78F4N12O11S3 — CID 163672927

About 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

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 (PubChem CID 163672927) has the molecular formula C63H78F4N12O11S3 and a molecular weight of 1351.58 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 163672927
• Molecular Formula: C63H78F4N12O11S3
• Molecular Weight: 1351.58 g/mol
• Exact Mass: 1350.50
• IUPAC Name: 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
• SMILES: CCOC(=O)C1=C(CN2CCN3C(=O)N(CC(C)(C)C(=O)O)C[C@]3(C)C2)NC(c2ncc(F)cc2F)=NC1c1cccc(F)c1C.CCOC(=O)C1=C(CN2CCN3C(=O)N(CC4(C(=O)O)CCOC4)C[C@]3(C)C2)NC(c2nccs2)=N[C@H]1c1cccc(F)c1C.S.S
• InChI: InChI=1S/C32H37F3N6O5.C31H37FN6O6S.2H2S/c1-6-46-28(42)24-23(14-39-10-11-41-30(45)40(17-32(41,5)16-39)15-31(3,4)29(43)44)37-27(26-22(35)12-19(33)13-36-26)38-25(24)20-8-7-9-21(34)18(20)2;1-4-44-27(39)23-22(34-25(26-33-9-13-45-26)35-24(23)20-6-5-7-21(32)19(20)2)14-36-10-11-38-29(42)37(16-30(38,3)15-36)17-31(28(40)41)8-12-43-18-31;;/h7-9,12-13,25H,6,10-11,14-17H2,1-5H3,(H,37,38)(H,43,44);5-7,9,13,24H,4,8,10-12,14-18H2,1-3H3,(H,34,35)(H,40,41);2*1H2/t25?,32-;24-,30-,31?;;/m00../s1
• InChIKey: JEDLBXOWDAHWPJ-KJZFGTKISA-N
• XLogP: 6.67
• TPSA: 264.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1351.58
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOC(=O)C1=C(CN2CCN3C(=O)N(CC(C)(C)C(=O)O)C[C@]3(C)C2)NC(c2ncc(F)cc2F)=NC1c1cccc(F)c1C.CCOC(=O)C1=C(CN2CCN3C(=O)N(CC4(C(=O)O)CCOC4)C[C@]3(C)C2)NC(c2nccs2)=N[C@H]1c1cccc(F)c1C.S.S.

What is the InChIKey of 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?

The InChIKey is JEDLBXOWDAHWPJ-KJZFGTKISA-N. The full InChI is InChI=1S/C32H37F3N6O5.C31H37FN6O6S.2H2S/c1-6-46-28(42)24-23(14-39-10-11-41-30(45)40(17-32(41,5)16-39)15-31(3,4)29(43)44)37-27(26-22(35)12-19(33)13-36-26)38-25(24)20-8-7-9-21(34)18(20)2;1-4-44-27(39)23-22(34-25(26-33-9-13-45-26)35-24(23)20-6-5-7-21(32)19(20)2)14-36-10-11-38-29(42)37(16-30(38,3)15-36)17-31(28(40)41)8-12-43-18-31;;/h7-9,12-13,25H,6,10-11,14-17H2,1-5H3,(H,37,38)(H,43,44);5-7,9,13,24H,4,8,10-12,14-18H2,1-3H3,(H,34,35)(H,40,41);2*1H2/t25?,32-;24-,30-,31?;;/m00../s1.

What are the key properties of 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?

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 has a molecular weight of 1351.58 g/mol, XLogP of 6.67, 18 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 163672927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).