3-[(2S)-1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-2-carbamoyl-4,4-difluoropyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-4,4-difluoro-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-2-(dimethylcarbamoyl)-4,4-difluoropyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C94H96Br3ClF11N19O13S4 — CID 159798565

About 3-[(2S)-1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-2-carbamoyl-4,4-difluoropyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-4,4-difluoro-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-2-(dimethylcarbamoyl)-4,4-difluoropyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

3-[(2S)-1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-2-carbamoyl-4,4-difluoropyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-4,4-difluoro-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-2-(dimethylcarbamoyl)-4,4-difluoropyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 159798565) has the molecular formula C94H96Br3ClF11N19O13S4 and a molecular weight of 2312.33 g/mol. Its IUPAC name is 3-[(2S)-1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-2-carbamoyl-4,4-difluoropyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-4,4-difluoro-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-2-(dimethylcarbamoyl)-4,4-difluoropyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 3-[(2S)-1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-2-carbamoyl-4,4-difluoropyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-4,4-difluoro-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-2-(dimethylcarbamoyl)-4,4-difluoropyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 159798565
• Molecular Formula: C94H96Br3ClF11N19O13S4
• Molecular Weight: 2312.33 g/mol
• Exact Mass: 2307.34
• IUPAC Name: 3-[(2S)-1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-2-carbamoyl-4,4-difluoropyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-4,4-difluoro-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-2-(dimethylcarbamoyl)-4,4-difluoropyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CC(F)(F)CC[C@@H]2CCC(=O)O)NC(c2nccs2)=N[C@H]1c1ccccc1Cl.CCOC(=O)C1=C(CN2CC(F)(F)C[C@H]2C(=O)N(C)C)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.CCOC(=O)C1=C(CN2CC(F)(F)C[C@H]2C(=O)NC)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.CCOC(=O)C1=C(CN2CC(F)(F)C[C@H]2C(N)=O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br
• InChI: InChI=1S/C25H27ClF2N4O4S.C24H25BrF3N5O3S.C23H23BrF3N5O3S.C22H21BrF3N5O3S/c1-2-36-24(35)20-18(13-32-14-25(27,28)10-9-15(32)7-8-19(33)34)30-22(23-29-11-12-37-23)31-21(20)16-5-3-4-6-17(16)26;1-4-36-23(35)18-16(11-33-12-24(27,28)10-17(33)22(34)32(2)3)30-20(21-29-7-8-37-21)31-19(18)14-6-5-13(26)9-15(14)25;1-3-35-22(34)17-15(10-32-11-23(26,27)9-16(32)20(33)28-2)30-19(21-29-6-7-36-21)31-18(17)13-5-4-12(25)8-14(13)24;1-2-34-21(33)16-14(9-31-10-22(25,26)8-15(31)18(27)32)29-19(20-28-5-6-35-20)30-17(16)12-4-3-11(24)7-13(12)23/h3-6,11-12,15,21H,2,7-10,13-14H2,1H3,(H,30,31)(H,33,34);5-9,17,19H,4,10-12H2,1-3H3,(H,30,31);4-8,16,18H,3,9-11H2,1-2H3,(H,28,33)(H,30,31);3-7,15,17H,2,8-10H2,1H3,(H2,27,32)(H,29,30)/t15-,21-;17-,19-;16-,18-;15-,17-/m0000/s1
• InChIKey: NJMHCWHZODLNBC-BROLGKQQSA-N
• XLogP: 14.98
• TPSA: 397.08 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 32
• Rotatable Bonds: 30
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2312.33
LogP ≤ 5	14.98
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-2-carbamoyl-4,4-difluoropyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-4,4-difluoro-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-2-(dimethylcarbamoyl)-4,4-difluoropyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of 3-[(2S)-1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-2-carbamoyl-4,4-difluoropyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-4,4-difluoro-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-2-(dimethylcarbamoyl)-4,4-difluoropyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 159798565) is 3-[(2S)-1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-2-carbamoyl-4,4-difluoropyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-4,4-difluoro-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-2-(dimethylcarbamoyl)-4,4-difluoropyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for 3-[(2S)-1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-2-carbamoyl-4,4-difluoropyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-4,4-difluoro-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-2-(dimethylcarbamoyl)-4,4-difluoropyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for 3-[(2S)-1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-2-carbamoyl-4,4-difluoropyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-4,4-difluoro-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-2-(dimethylcarbamoyl)-4,4-difluoropyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CC(F)(F)CC[C@@H]2CCC(=O)O)NC(c2nccs2)=N[C@H]1c1ccccc1Cl.CCOC(=O)C1=C(CN2CC(F)(F)C[C@H]2C(=O)N(C)C)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.CCOC(=O)C1=C(CN2CC(F)(F)C[C@H]2C(=O)NC)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.CCOC(=O)C1=C(CN2CC(F)(F)C[C@H]2C(N)=O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.

What is the InChIKey of 3-[(2S)-1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-2-carbamoyl-4,4-difluoropyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-4,4-difluoro-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-2-(dimethylcarbamoyl)-4,4-difluoropyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is NJMHCWHZODLNBC-BROLGKQQSA-N. The full InChI is InChI=1S/C25H27ClF2N4O4S.C24H25BrF3N5O3S.C23H23BrF3N5O3S.C22H21BrF3N5O3S/c1-2-36-24(35)20-18(13-32-14-25(27,28)10-9-15(32)7-8-19(33)34)30-22(23-29-11-12-37-23)31-21(20)16-5-3-4-6-17(16)26;1-4-36-23(35)18-16(11-33-12-24(27,28)10-17(33)22(34)32(2)3)30-20(21-29-7-8-37-21)31-19(18)14-6-5-13(26)9-15(14)25;1-3-35-22(34)17-15(10-32-11-23(26,27)9-16(32)20(33)28-2)30-19(21-29-6-7-36-21)31-18(17)13-5-4-12(25)8-14(13)24;1-2-34-21(33)16-14(9-31-10-22(25,26)8-15(31)18(27)32)29-19(20-28-5-6-35-20)30-17(16)12-4-3-11(24)7-13(12)23/h3-6,11-12,15,21H,2,7-10,13-14H2,1H3,(H,30,31)(H,33,34);5-9,17,19H,4,10-12H2,1-3H3,(H,30,31);4-8,16,18H,3,9-11H2,1-2H3,(H,28,33)(H,30,31);3-7,15,17H,2,8-10H2,1H3,(H2,27,32)(H,29,30)/t15-,21-;17-,19-;16-,18-;15-,17-/m0000/s1.

What are the key properties of 3-[(2S)-1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-2-carbamoyl-4,4-difluoropyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-4,4-difluoro-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-2-(dimethylcarbamoyl)-4,4-difluoropyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

3-[(2S)-1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-2-carbamoyl-4,4-difluoropyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-4,4-difluoro-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-2-(dimethylcarbamoyl)-4,4-difluoropyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 2312.33 g/mol, XLogP of 14.98, 30 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-2-carbamoyl-4,4-difluoropyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-4,4-difluoro-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-2-(dimethylcarbamoyl)-4,4-difluoropyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 159798565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).