3-[(8aS)-7-[[(4R)-4-(2-bromo-4-fluorophenyl)-3-ethoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid

C29H33BrFN5O4S2 — CID 154953736

About 3-[(8aS)-7-[[(4R)-4-(2-bromo-4-fluorophenyl)-3-ethoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid

3-[(8aS)-7-[[(4R)-4-(2-bromo-4-fluorophenyl)-3-ethoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 154953736) has the molecular formula C29H33BrFN5O4S2 and a molecular weight of 678.65 g/mol. Its IUPAC name is 3-[(8aS)-7-[[(4R)-4-(2-bromo-4-fluorophenyl)-3-ethoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[(8aS)-7-[[(4R)-4-(2-bromo-4-fluorophenyl)-3-ethoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 154953736
• Molecular Formula: C29H33BrFN5O4S2
• Molecular Weight: 678.65 g/mol
• Exact Mass: 677.11
• IUPAC Name: 3-[(8aS)-7-[[(4R)-4-(2-bromo-4-fluorophenyl)-3-ethoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid
• SMILES: CCOC(=O)C1=C(CN2CCN3C(=S)N(CC(C)(C)C(=O)O)C[C@@H]3C2)NC(c2nccs2)=C[C@H]1c1ccc(F)cc1Br
• InChI: InChI=1S/C29H33BrFN5O4S2/c1-4-40-26(37)24-20(19-6-5-17(31)11-21(19)30)12-22(25-32-7-10-42-25)33-23(24)15-34-8-9-36-18(13-34)14-35(28(36)41)16-29(2,3)27(38)39/h5-7,10-12,18,20,33H,4,8-9,13-16H2,1-3H3,(H,38,39)/t18-,20-/m0/s1
• InChIKey: ZRNRDWHZEDFPAV-ICSRJNTNSA-N
• XLogP: 4.29
• TPSA: 98.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.65
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(8aS)-7-[[(4R)-4-(2-bromo-4-fluorophenyl)-3-ethoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[(8aS)-7-[[(4R)-4-(2-bromo-4-fluorophenyl)-3-ethoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid (CID 154953736) is 3-[(8aS)-7-[[(4R)-4-(2-bromo-4-fluorophenyl)-3-ethoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[(8aS)-7-[[(4R)-4-(2-bromo-4-fluorophenyl)-3-ethoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[(8aS)-7-[[(4R)-4-(2-bromo-4-fluorophenyl)-3-ethoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid is CCOC(=O)C1=C(CN2CCN3C(=S)N(CC(C)(C)C(=O)O)C[C@@H]3C2)NC(c2nccs2)=C[C@H]1c1ccc(F)cc1Br.

What is the InChIKey of 3-[(8aS)-7-[[(4R)-4-(2-bromo-4-fluorophenyl)-3-ethoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid?

The InChIKey is ZRNRDWHZEDFPAV-ICSRJNTNSA-N. The full InChI is InChI=1S/C29H33BrFN5O4S2/c1-4-40-26(37)24-20(19-6-5-17(31)11-21(19)30)12-22(25-32-7-10-42-25)33-23(24)15-34-8-9-36-18(13-34)14-35(28(36)41)16-29(2,3)27(38)39/h5-7,10-12,18,20,33H,4,8-9,13-16H2,1-3H3,(H,38,39)/t18-,20-/m0/s1.

What are the key properties of 3-[(8aS)-7-[[(4R)-4-(2-bromo-4-fluorophenyl)-3-ethoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid?

3-[(8aS)-7-[[(4R)-4-(2-bromo-4-fluorophenyl)-3-ethoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 678.65 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(8aS)-7-[[(4R)-4-(2-bromo-4-fluorophenyl)-3-ethoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 154953736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).