3-[[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]-4-fluorobenzoic acid;methyl (4R)-6-[[(8aS)-2-[4-(4-acetyl-2-fluorophenyl)-1,3-thiazol-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C67H56Cl2F4N14O10S3 — CID 157199627

About 3-[[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]-4-fluorobenzoic acid;methyl (4R)-6-[[(8aS)-2-[4-(4-acetyl-2-fluorophenyl)-1,3-thiazol-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

3-[[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]-4-fluorobenzoic acid;methyl (4R)-6-[[(8aS)-2-[4-(4-acetyl-2-fluorophenyl)-1,3-thiazol-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 157199627) has the molecular formula C67H56Cl2F4N14O10S3 and a molecular weight of 1460.37 g/mol. Its IUPAC name is 3-[[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]-4-fluorobenzoic acid;methyl (4R)-6-[[(8aS)-2-[4-(4-acetyl-2-fluorophenyl)-1,3-thiazol-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 3-[[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]-4-fluorobenzoic acid;methyl (4R)-6-[[(8aS)-2-[4-(4-acetyl-2-fluorophenyl)-1,3-thiazol-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 157199627
• Molecular Formula: C67H56Cl2F4N14O10S3
• Molecular Weight: 1460.37 g/mol
• Exact Mass: 1458.28
• IUPAC Name: 3-[[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]-4-fluorobenzoic acid;methyl (4R)-6-[[(8aS)-2-[4-(4-acetyl-2-fluorophenyl)-1,3-thiazol-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(Oc5cc(C(=O)O)ccc5F)cn4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.COC(=O)C1=C(CN2CCN3C(=O)N(c4nc(-c5ccc(C(C)=O)cc5F)cs4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
• InChI: InChI=1S/C34H28ClF2N7O6S.C33H28ClF2N7O4S2/c1-49-33(47)28-25(40-30(31-38-8-11-51-31)41-29(28)22-5-3-19(36)13-23(22)35)17-42-9-10-43-20(15-42)16-44(34(43)48)27-7-4-21(14-39-27)50-26-12-18(32(45)46)2-6-24(26)37;1-17(44)18-3-5-22(24(36)11-18)26-16-49-32(39-26)43-14-20-13-41(8-9-42(20)33(43)46)15-25-27(31(45)47-2)28(21-6-4-19(35)12-23(21)34)40-29(38-25)30-37-7-10-48-30/h2-8,11-14,20,29H,9-10,15-17H2,1H3,(H,40,41)(H,45,46);3-7,10-12,16,20,28H,8-9,13-15H2,1-2H3,(H,38,40)/t20-,29-;20-,28-/m00/s1
• InChIKey: AQQPESMLEQTLNG-SFHYZTNYSA-N
• XLogP: 10.65
• TPSA: 270.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1460.37
LogP ≤ 5	10.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 3-[[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]-4-fluorobenzoic acid;methyl (4R)-6-[[(8aS)-2-[4-(4-acetyl-2-fluorophenyl)-1,3-thiazol-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of 3-[[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]-4-fluorobenzoic acid;methyl (4R)-6-[[(8aS)-2-[4-(4-acetyl-2-fluorophenyl)-1,3-thiazol-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 157199627) is 3-[[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]-4-fluorobenzoic acid;methyl (4R)-6-[[(8aS)-2-[4-(4-acetyl-2-fluorophenyl)-1,3-thiazol-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for 3-[[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]-4-fluorobenzoic acid;methyl (4R)-6-[[(8aS)-2-[4-(4-acetyl-2-fluorophenyl)-1,3-thiazol-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for 3-[[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]-4-fluorobenzoic acid;methyl (4R)-6-[[(8aS)-2-[4-(4-acetyl-2-fluorophenyl)-1,3-thiazol-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(Oc5cc(C(=O)O)ccc5F)cn4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.COC(=O)C1=C(CN2CCN3C(=O)N(c4nc(-c5ccc(C(C)=O)cc5F)cs4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.

What is the InChIKey of 3-[[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]-4-fluorobenzoic acid;methyl (4R)-6-[[(8aS)-2-[4-(4-acetyl-2-fluorophenyl)-1,3-thiazol-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is AQQPESMLEQTLNG-SFHYZTNYSA-N. The full InChI is InChI=1S/C34H28ClF2N7O6S.C33H28ClF2N7O4S2/c1-49-33(47)28-25(40-30(31-38-8-11-51-31)41-29(28)22-5-3-19(36)13-23(22)35)17-42-9-10-43-20(15-42)16-44(34(43)48)27-7-4-21(14-39-27)50-26-12-18(32(45)46)2-6-24(26)37;1-17(44)18-3-5-22(24(36)11-18)26-16-49-32(39-26)43-14-20-13-41(8-9-42(20)33(43)46)15-25-27(31(45)47-2)28(21-6-4-19(35)12-23(21)34)40-29(38-25)30-37-7-10-48-30/h2-8,11-14,20,29H,9-10,15-17H2,1H3,(H,40,41)(H,45,46);3-7,10-12,16,20,28H,8-9,13-15H2,1-2H3,(H,38,40)/t20-,29-;20-,28-/m00/s1.

What are the key properties of 3-[[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]-4-fluorobenzoic acid;methyl (4R)-6-[[(8aS)-2-[4-(4-acetyl-2-fluorophenyl)-1,3-thiazol-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

3-[[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]-4-fluorobenzoic acid;methyl (4R)-6-[[(8aS)-2-[4-(4-acetyl-2-fluorophenyl)-1,3-thiazol-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 1460.37 g/mol, XLogP of 10.65, 17 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[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]-4-fluorobenzoic acid;methyl (4R)-6-[[(8aS)-2-[4-(4-acetyl-2-fluorophenyl)-1,3-thiazol-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 157199627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).