3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-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]-3-fluorophenyl]propanoic acid;sulfuric acid

C31H31ClF2N6O9S2 — CID 174172608

About 3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-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]-3-fluorophenyl]propanoic acid;sulfuric acid

3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-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]-3-fluorophenyl]propanoic acid;sulfuric acid (PubChem CID 174172608) has the molecular formula C31H31ClF2N6O9S2 and a molecular weight of 769.21 g/mol. Its IUPAC name is 3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-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]-3-fluorophenyl]propanoic acid;sulfuric acid.

Molecular Properties

• Compound Name: 3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-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]-3-fluorophenyl]propanoic acid;sulfuric acid
• PubChem CID: 174172608
• Molecular Formula: C31H31ClF2N6O9S2
• Molecular Weight: 769.21 g/mol
• Exact Mass: 768.13
• IUPAC Name: 3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-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]-3-fluorophenyl]propanoic acid;sulfuric acid
• SMILES: COC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(CCC(=O)O)cc4F)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.O=S(=O)(O)O
• InChI: InChI=1S/C31H29ClF2N6O5S.H2O4S/c1-45-30(43)26-23(36-28(29-35-8-11-46-29)37-27(26)20-5-4-18(33)13-21(20)32)16-38-9-10-39-19(14-38)15-40(31(39)44)24-6-2-17(12-22(24)34)3-7-25(41)42;1-5(2,3)4/h2,4-6,8,11-13,19,27H,3,7,9-10,14-16H2,1H3,(H,36,37)(H,41,42);(H2,1,2,3,4)/t19-,27-;/m0./s1
• InChIKey: JYPKLXXZBGBGQL-XVVTZLOKSA-N
• XLogP: 3.58
• TPSA: 202.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.21
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-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]-3-fluorophenyl]propanoic acid;sulfuric acid?

The IUPAC name of 3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-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]-3-fluorophenyl]propanoic acid;sulfuric acid (CID 174172608) is 3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-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]-3-fluorophenyl]propanoic acid;sulfuric acid.

What is the SMILES notation for 3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-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]-3-fluorophenyl]propanoic acid;sulfuric acid?

The canonical SMILES for 3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-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]-3-fluorophenyl]propanoic acid;sulfuric acid is COC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(CCC(=O)O)cc4F)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.O=S(=O)(O)O.

What is the InChIKey of 3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-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]-3-fluorophenyl]propanoic acid;sulfuric acid?

The InChIKey is JYPKLXXZBGBGQL-XVVTZLOKSA-N. The full InChI is InChI=1S/C31H29ClF2N6O5S.H2O4S/c1-45-30(43)26-23(36-28(29-35-8-11-46-29)37-27(26)20-5-4-18(33)13-21(20)32)16-38-9-10-39-19(14-38)15-40(31(39)44)24-6-2-17(12-22(24)34)3-7-25(41)42;1-5(2,3)4/h2,4-6,8,11-13,19,27H,3,7,9-10,14-16H2,1H3,(H,36,37)(H,41,42);(H2,1,2,3,4)/t19-,27-;/m0./s1.

What are the key properties of 3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-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]-3-fluorophenyl]propanoic acid;sulfuric acid?

3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-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]-3-fluorophenyl]propanoic acid;sulfuric acid has a molecular weight of 769.21 g/mol, XLogP of 3.58, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-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]-3-fluorophenyl]propanoic acid;sulfuric acid is sourced from PubChem (CID 174172608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).