3-[(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid;3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid;3-[(2R)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]butanoic acid

C76H81Br2ClF8N12O12S3 — CID 157149646

About 3-[(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid;3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid;3-[(2R)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]butanoic acid

3-[(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid;3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid;3-[(2R)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]butanoic acid (PubChem CID 157149646) has the molecular formula C76H81Br2ClF8N12O12S3 and a molecular weight of 1798.00 g/mol. Its IUPAC name is 3-[(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid;3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid;3-[(2R)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]butanoic acid.

Molecular Properties

• Compound Name: 3-[(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid;3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid;3-[(2R)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]butanoic acid
• PubChem CID: 157149646
• Molecular Formula: C76H81Br2ClF8N12O12S3
• Molecular Weight: 1798.00 g/mol
• Exact Mass: 1794.32
• IUPAC Name: 3-[(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid;3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid;3-[(2R)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]butanoic acid
• SMILES: CCOC(=O)C1=C(CN2CC(F)(F)C(C)(C)[C@@H]2CCC(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.CCOC(=O)C1=C(CN2CC(F)C(C)(C)C2CCC(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.COC(=O)C1=C(CN2CC(F)(F)C[C@@H]2C(C)CC(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
• InChI: InChI=1S/C26H28BrF3N4O4S.C26H29BrF2N4O4S.C24H24ClF3N4O4S/c1-4-38-24(37)20-17(12-34-13-26(29,30)25(2,3)18(34)7-8-19(35)36)32-22(23-31-9-10-39-23)33-21(20)15-6-5-14(28)11-16(15)27;1-4-37-25(36)21-17(12-33-13-18(29)26(2,3)19(33)7-8-20(34)35)31-23(24-30-9-10-38-24)32-22(21)15-6-5-14(28)11-16(15)27;1-12(7-18(33)34)17-9-24(27,28)11-32(17)10-16-19(23(35)36-2)20(14-4-3-13(26)8-15(14)25)31-21(30-16)22-29-5-6-37-22/h5-6,9-11,18,21H,4,7-8,12-13H2,1-3H3,(H,32,33)(H,35,36);5-6,9-11,18-19,22H,4,7-8,12-13H2,1-3H3,(H,31,32)(H,34,35);3-6,8,12,17,20H,7,9-11H2,1-2H3,(H,30,31)(H,33,34)/t18-,21-;18?,19?,22-;12?,17-,20+/m001/s1
• InChIKey: ALCLVDDNVQTQRD-DLCLAKGCSA-N
• XLogP: 14.30
• TPSA: 312.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 26
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1798.00
LogP ≤ 5	14.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

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-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid;3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid;3-[(2R)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]butanoic acid?

The IUPAC name of 3-[(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid;3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid;3-[(2R)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]butanoic acid (CID 157149646) is 3-[(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid;3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid;3-[(2R)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]butanoic acid.

What is the SMILES notation for 3-[(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid;3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid;3-[(2R)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]butanoic acid?

The canonical SMILES for 3-[(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid;3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid;3-[(2R)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]butanoic acid is CCOC(=O)C1=C(CN2CC(F)(F)C(C)(C)[C@@H]2CCC(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.CCOC(=O)C1=C(CN2CC(F)C(C)(C)C2CCC(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.COC(=O)C1=C(CN2CC(F)(F)C[C@@H]2C(C)CC(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.

What is the InChIKey of 3-[(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid;3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid;3-[(2R)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]butanoic acid?

The InChIKey is ALCLVDDNVQTQRD-DLCLAKGCSA-N. The full InChI is InChI=1S/C26H28BrF3N4O4S.C26H29BrF2N4O4S.C24H24ClF3N4O4S/c1-4-38-24(37)20-17(12-34-13-26(29,30)25(2,3)18(34)7-8-19(35)36)32-22(23-31-9-10-39-23)33-21(20)15-6-5-14(28)11-16(15)27;1-4-37-25(36)21-17(12-33-13-18(29)26(2,3)19(33)7-8-20(34)35)31-23(24-30-9-10-38-24)32-22(21)15-6-5-14(28)11-16(15)27;1-12(7-18(33)34)17-9-24(27,28)11-32(17)10-16-19(23(35)36-2)20(14-4-3-13(26)8-15(14)25)31-21(30-16)22-29-5-6-37-22/h5-6,9-11,18,21H,4,7-8,12-13H2,1-3H3,(H,32,33)(H,35,36);5-6,9-11,18-19,22H,4,7-8,12-13H2,1-3H3,(H,31,32)(H,34,35);3-6,8,12,17,20H,7,9-11H2,1-2H3,(H,30,31)(H,33,34)/t18-,21-;18?,19?,22-;12?,17-,20+/m001/s1.

What are the key properties of 3-[(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid;3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid;3-[(2R)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]butanoic acid?

3-[(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid;3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid;3-[(2R)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]butanoic acid has a molecular weight of 1798.00 g/mol, XLogP of 14.30, 26 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid;3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid;3-[(2R)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]butanoic acid is sourced from PubChem (CID 157149646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).