3-[[6-[(8aS)-7-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-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-pyridinyl]oxy]benzoic acid;3-[[6-[(8aS)-7-[[(4R)-4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-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-pyridinyl]oxy]benzoic acid

C70H62BrCl2FN14O12S2 — CID 160974134

About 3-[[6-[(8aS)-7-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-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-pyridinyl]oxy]benzoic acid;3-[[6-[(8aS)-7-[[(4R)-4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-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-pyridinyl]oxy]benzoic acid

3-[[6-[(8aS)-7-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-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-pyridinyl]oxy]benzoic acid;3-[[6-[(8aS)-7-[[(4R)-4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-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-pyridinyl]oxy]benzoic acid (PubChem CID 160974134) has the molecular formula C70H62BrCl2FN14O12S2 and a molecular weight of 1525.29 g/mol. Its IUPAC name is 3-[[6-[(8aS)-7-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-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-pyridinyl]oxy]benzoic acid;3-[[6-[(8aS)-7-[[(4R)-4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-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-pyridinyl]oxy]benzoic acid.

Molecular Properties

• Compound Name: 3-[[6-[(8aS)-7-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-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-pyridinyl]oxy]benzoic acid;3-[[6-[(8aS)-7-[[(4R)-4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-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-pyridinyl]oxy]benzoic acid
• PubChem CID: 160974134
• Molecular Formula: C70H62BrCl2FN14O12S2
• Molecular Weight: 1525.29 g/mol
• Exact Mass: 1522.27
• IUPAC Name: 3-[[6-[(8aS)-7-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-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-pyridinyl]oxy]benzoic acid;3-[[6-[(8aS)-7-[[(4R)-4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-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-pyridinyl]oxy]benzoic acid
• SMILES: CCOC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(Oc5cccc(C(=O)O)c5)cn4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(Cl)cc1Cl.CCOC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(Oc5cccc(C(=O)O)c5)cn4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br
• InChI: InChI=1S/C35H31BrFN7O6S.C35H31Cl2N7O6S/c1-2-49-34(47)29-27(40-31(32-38-10-13-51-32)41-30(29)25-8-6-21(37)15-26(25)36)19-42-11-12-43-22(17-42)18-44(35(43)48)28-9-7-24(16-39-28)50-23-5-3-4-20(14-23)33(45)46;1-2-49-34(47)29-27(40-31(32-38-10-13-51-32)41-30(29)25-8-6-21(36)15-26(25)37)19-42-11-12-43-22(17-42)18-44(35(43)48)28-9-7-24(16-39-28)50-23-5-3-4-20(14-23)33(45)46/h2*3-10,13-16,22,30H,2,11-12,17-19H2,1H3,(H,40,41)(H,45,46)/t2*22-,30-/m00/s1
• InChIKey: SYQHMOIBXHERLJ-LWCSWACUSA-N
• XLogP: 11.34
• TPSA: 299.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1525.29
LogP ≤ 5	11.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(8aS)-7-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-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-pyridinyl]oxy]benzoic acid;3-[[6-[(8aS)-7-[[(4R)-4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-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-pyridinyl]oxy]benzoic acid?

The IUPAC name of 3-[[6-[(8aS)-7-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-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-pyridinyl]oxy]benzoic acid;3-[[6-[(8aS)-7-[[(4R)-4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-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-pyridinyl]oxy]benzoic acid (CID 160974134) is 3-[[6-[(8aS)-7-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-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-pyridinyl]oxy]benzoic acid;3-[[6-[(8aS)-7-[[(4R)-4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-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-pyridinyl]oxy]benzoic acid.

What is the SMILES notation for 3-[[6-[(8aS)-7-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-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-pyridinyl]oxy]benzoic acid;3-[[6-[(8aS)-7-[[(4R)-4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-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-pyridinyl]oxy]benzoic acid?

The canonical SMILES for 3-[[6-[(8aS)-7-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-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-pyridinyl]oxy]benzoic acid;3-[[6-[(8aS)-7-[[(4R)-4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-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-pyridinyl]oxy]benzoic acid is CCOC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(Oc5cccc(C(=O)O)c5)cn4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(Cl)cc1Cl.CCOC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(Oc5cccc(C(=O)O)c5)cn4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.

What is the InChIKey of 3-[[6-[(8aS)-7-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-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-pyridinyl]oxy]benzoic acid;3-[[6-[(8aS)-7-[[(4R)-4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-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-pyridinyl]oxy]benzoic acid?

The InChIKey is SYQHMOIBXHERLJ-LWCSWACUSA-N. The full InChI is InChI=1S/C35H31BrFN7O6S.C35H31Cl2N7O6S/c1-2-49-34(47)29-27(40-31(32-38-10-13-51-32)41-30(29)25-8-6-21(37)15-26(25)36)19-42-11-12-43-22(17-42)18-44(35(43)48)28-9-7-24(16-39-28)50-23-5-3-4-20(14-23)33(45)46;1-2-49-34(47)29-27(40-31(32-38-10-13-51-32)41-30(29)25-8-6-21(36)15-26(25)37)19-42-11-12-43-22(17-42)18-44(35(43)48)28-9-7-24(16-39-28)50-23-5-3-4-20(14-23)33(45)46/h2*3-10,13-16,22,30H,2,11-12,17-19H2,1H3,(H,40,41)(H,45,46)/t2*22-,30-/m00/s1.

What are the key properties of 3-[[6-[(8aS)-7-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-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-pyridinyl]oxy]benzoic acid;3-[[6-[(8aS)-7-[[(4R)-4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-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-pyridinyl]oxy]benzoic acid?

3-[[6-[(8aS)-7-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-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-pyridinyl]oxy]benzoic acid;3-[[6-[(8aS)-7-[[(4R)-4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-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-pyridinyl]oxy]benzoic acid has a molecular weight of 1525.29 g/mol, XLogP of 11.34, 20 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[(8aS)-7-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-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-pyridinyl]oxy]benzoic acid;3-[[6-[(8aS)-7-[[(4R)-4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-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-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 160974134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).