2-[4-[[5-[(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]-2-pyridinyl]oxy]-3-fluorophenyl]-2-methylpropanoic acid;2-[4-[[6-[(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-pyridinyl]oxy]-3-fluorophenyl]-2-methylpropanoic acid

C74H68Cl2F4N14O12S2 — CID 157437259

About 2-[4-[[5-[(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]-2-pyridinyl]oxy]-3-fluorophenyl]-2-methylpropanoic acid;2-[4-[[6-[(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-pyridinyl]oxy]-3-fluorophenyl]-2-methylpropanoic acid

2-[4-[[5-[(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]-2-pyridinyl]oxy]-3-fluorophenyl]-2-methylpropanoic acid;2-[4-[[6-[(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-pyridinyl]oxy]-3-fluorophenyl]-2-methylpropanoic acid (PubChem CID 157437259) has the molecular formula C74H68Cl2F4N14O12S2 and a molecular weight of 1556.48 g/mol. Its IUPAC name is 2-[4-[[5-[(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]-2-pyridinyl]oxy]-3-fluorophenyl]-2-methylpropanoic acid;2-[4-[[6-[(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-pyridinyl]oxy]-3-fluorophenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[[5-[(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]-2-pyridinyl]oxy]-3-fluorophenyl]-2-methylpropanoic acid;2-[4-[[6-[(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-pyridinyl]oxy]-3-fluorophenyl]-2-methylpropanoic acid
• PubChem CID: 157437259
• Molecular Formula: C74H68Cl2F4N14O12S2
• Molecular Weight: 1556.48 g/mol
• Exact Mass: 1554.39
• IUPAC Name: 2-[4-[[5-[(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]-2-pyridinyl]oxy]-3-fluorophenyl]-2-methylpropanoic acid;2-[4-[[6-[(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-pyridinyl]oxy]-3-fluorophenyl]-2-methylpropanoic acid
• SMILES: COC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(Oc5ccc(C(C)(C)C(=O)O)cc5F)cn4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.COC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(Oc5ccc(C(C)(C)C(=O)O)cc5F)nc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
• InChI: InChI=1S/2C37H34ClF2N7O6S/c1-37(2,35(49)50)20-4-8-28(26(40)14-20)53-23-6-9-29(42-16-23)47-18-22-17-45(11-12-46(22)36(47)51)19-27-30(34(48)52-3)31(24-7-5-21(39)15-25(24)38)44-32(43-27)33-41-10-13-54-33;1-37(2,35(49)50)20-4-8-28(26(40)14-20)53-29-9-6-22(16-42-29)47-18-23-17-45(11-12-46(23)36(47)51)19-27-30(34(48)52-3)31(24-7-5-21(39)15-25(24)38)44-32(43-27)33-41-10-13-54-33/h4-10,13-16,22,31H,11-12,17-19H2,1-3H3,(H,43,44)(H,49,50);4-10,13-16,23,31H,11-12,17-19H2,1-3H3,(H,43,44)(H,49,50)/t22-,31-;23-,31-/m00/s1
• InChIKey: BRGGDTPZYCRGID-ZQFYGSKNSA-N
• XLogP: 11.54
• TPSA: 299.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1556.48
LogP ≤ 5	11.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[(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]-2-pyridinyl]oxy]-3-fluorophenyl]-2-methylpropanoic acid;2-[4-[[6-[(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-pyridinyl]oxy]-3-fluorophenyl]-2-methylpropanoic acid?

The IUPAC name of 2-[4-[[5-[(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]-2-pyridinyl]oxy]-3-fluorophenyl]-2-methylpropanoic acid;2-[4-[[6-[(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-pyridinyl]oxy]-3-fluorophenyl]-2-methylpropanoic acid (CID 157437259) is 2-[4-[[5-[(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]-2-pyridinyl]oxy]-3-fluorophenyl]-2-methylpropanoic acid;2-[4-[[6-[(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-pyridinyl]oxy]-3-fluorophenyl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[4-[[5-[(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]-2-pyridinyl]oxy]-3-fluorophenyl]-2-methylpropanoic acid;2-[4-[[6-[(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-pyridinyl]oxy]-3-fluorophenyl]-2-methylpropanoic acid?

The canonical SMILES for 2-[4-[[5-[(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]-2-pyridinyl]oxy]-3-fluorophenyl]-2-methylpropanoic acid;2-[4-[[6-[(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-pyridinyl]oxy]-3-fluorophenyl]-2-methylpropanoic acid is COC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(Oc5ccc(C(C)(C)C(=O)O)cc5F)cn4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.COC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(Oc5ccc(C(C)(C)C(=O)O)cc5F)nc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.

What is the InChIKey of 2-[4-[[5-[(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]-2-pyridinyl]oxy]-3-fluorophenyl]-2-methylpropanoic acid;2-[4-[[6-[(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-pyridinyl]oxy]-3-fluorophenyl]-2-methylpropanoic acid?

The InChIKey is BRGGDTPZYCRGID-ZQFYGSKNSA-N. The full InChI is InChI=1S/2C37H34ClF2N7O6S/c1-37(2,35(49)50)20-4-8-28(26(40)14-20)53-23-6-9-29(42-16-23)47-18-22-17-45(11-12-46(22)36(47)51)19-27-30(34(48)52-3)31(24-7-5-21(39)15-25(24)38)44-32(43-27)33-41-10-13-54-33;1-37(2,35(49)50)20-4-8-28(26(40)14-20)53-29-9-6-22(16-42-29)47-18-23-17-45(11-12-46(23)36(47)51)19-27-30(34(48)52-3)31(24-7-5-21(39)15-25(24)38)44-32(43-27)33-41-10-13-54-33/h4-10,13-16,22,31H,11-12,17-19H2,1-3H3,(H,43,44)(H,49,50);4-10,13-16,23,31H,11-12,17-19H2,1-3H3,(H,43,44)(H,49,50)/t22-,31-;23-,31-/m00/s1.

What are the key properties of 2-[4-[[5-[(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]-2-pyridinyl]oxy]-3-fluorophenyl]-2-methylpropanoic acid;2-[4-[[6-[(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-pyridinyl]oxy]-3-fluorophenyl]-2-methylpropanoic acid?

2-[4-[[5-[(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]-2-pyridinyl]oxy]-3-fluorophenyl]-2-methylpropanoic acid;2-[4-[[6-[(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-pyridinyl]oxy]-3-fluorophenyl]-2-methylpropanoic acid has a molecular weight of 1556.48 g/mol, XLogP of 11.54, 20 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-[(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]-2-pyridinyl]oxy]-3-fluorophenyl]-2-methylpropanoic acid;2-[4-[[6-[(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-pyridinyl]oxy]-3-fluorophenyl]-2-methylpropanoic acid is sourced from PubChem (CID 157437259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).