4-[4-[2-[(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]propan-2-yl]phenyl]benzoic acid;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]-2-fluorobenzoic acid

C72H64Cl2F3N13O10S2 — CID 158364830

About 4-[4-[2-[(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]propan-2-yl]phenyl]benzoic acid;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]-2-fluorobenzoic acid

4-[4-[2-[(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]propan-2-yl]phenyl]benzoic acid;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]-2-fluorobenzoic acid (PubChem CID 158364830) has the molecular formula C72H64Cl2F3N13O10S2 and a molecular weight of 1463.42 g/mol. Its IUPAC name is 4-[4-[2-[(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]propan-2-yl]phenyl]benzoic acid;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]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[4-[2-[(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]propan-2-yl]phenyl]benzoic acid;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]-2-fluorobenzoic acid
• PubChem CID: 158364830
• Molecular Formula: C72H64Cl2F3N13O10S2
• Molecular Weight: 1463.42 g/mol
• Exact Mass: 1461.37
• IUPAC Name: 4-[4-[2-[(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]propan-2-yl]phenyl]benzoic acid;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]-2-fluorobenzoic acid
• SMILES: COC(=O)C1=C(CN2CCN3C(=O)N(C(C)(C)c4ccc(-c5ccc(C(=O)O)cc5)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.COC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(-c5ccc(C(=O)O)c(F)c5)cn4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
• InChI: InChI=1S/C38H36ClFN6O5S.C34H28ClF2N7O5S/c1-38(2,25-10-8-23(9-11-25)22-4-6-24(7-5-22)35(47)48)46-20-27-19-44(15-16-45(27)37(46)50)21-30-31(36(49)51-3)32(28-13-12-26(40)18-29(28)39)43-33(42-30)34-41-14-17-52-34;1-49-33(47)28-26(40-30(31-38-8-11-50-31)41-29(28)22-6-4-20(36)13-24(22)35)17-42-9-10-43-21(15-42)16-44(34(43)48)27-7-3-19(14-39-27)18-2-5-23(32(45)46)25(37)12-18/h4-14,17-18,27,32H,15-16,19-21H2,1-3H3,(H,42,43)(H,47,48);2-8,11-14,21,29H,9-10,15-17H2,1H3,(H,40,41)(H,45,46)/t27-,32-;21-,29-/m00/s1
• InChIKey: GTXGCSCPUNKWBG-WDDVIEKWSA-N
• XLogP: 11.16
• TPSA: 268.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1463.42
LogP ≤ 5	11.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[(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]propan-2-yl]phenyl]benzoic acid;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]-2-fluorobenzoic acid?

The IUPAC name of 4-[4-[2-[(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]propan-2-yl]phenyl]benzoic acid;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]-2-fluorobenzoic acid (CID 158364830) is 4-[4-[2-[(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]propan-2-yl]phenyl]benzoic acid;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]-2-fluorobenzoic acid.

What is the SMILES notation for 4-[4-[2-[(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]propan-2-yl]phenyl]benzoic acid;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]-2-fluorobenzoic acid?

The canonical SMILES for 4-[4-[2-[(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]propan-2-yl]phenyl]benzoic acid;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]-2-fluorobenzoic acid is COC(=O)C1=C(CN2CCN3C(=O)N(C(C)(C)c4ccc(-c5ccc(C(=O)O)cc5)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.COC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(-c5ccc(C(=O)O)c(F)c5)cn4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.

What is the InChIKey of 4-[4-[2-[(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]propan-2-yl]phenyl]benzoic acid;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]-2-fluorobenzoic acid?

The InChIKey is GTXGCSCPUNKWBG-WDDVIEKWSA-N. The full InChI is InChI=1S/C38H36ClFN6O5S.C34H28ClF2N7O5S/c1-38(2,25-10-8-23(9-11-25)22-4-6-24(7-5-22)35(47)48)46-20-27-19-44(15-16-45(27)37(46)50)21-30-31(36(49)51-3)32(28-13-12-26(40)18-29(28)39)43-33(42-30)34-41-14-17-52-34;1-49-33(47)28-26(40-30(31-38-8-11-50-31)41-29(28)22-6-4-20(36)13-24(22)35)17-42-9-10-43-21(15-42)16-44(34(43)48)27-7-3-19(14-39-27)18-2-5-23(32(45)46)25(37)12-18/h4-14,17-18,27,32H,15-16,19-21H2,1-3H3,(H,42,43)(H,47,48);2-8,11-14,21,29H,9-10,15-17H2,1H3,(H,40,41)(H,45,46)/t27-,32-;21-,29-/m00/s1.

What are the key properties of 4-[4-[2-[(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]propan-2-yl]phenyl]benzoic acid;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]-2-fluorobenzoic acid?

4-[4-[2-[(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]propan-2-yl]phenyl]benzoic acid;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]-2-fluorobenzoic acid has a molecular weight of 1463.42 g/mol, XLogP of 11.16, 17 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[(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]propan-2-yl]phenyl]benzoic acid;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]-2-fluorobenzoic acid is sourced from PubChem (CID 158364830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).