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

C77H83Br2ClF8N12O12S3 — CID 159446900

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

3-[(2R)-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-[(2R)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid;5-[(2S)-1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]pentanoic acid (PubChem CID 159446900) has the molecular formula C77H83Br2ClF8N12O12S3 and a molecular weight of 1812.03 g/mol. Its IUPAC name is 3-[(2R)-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-[(2R)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid;5-[(2S)-1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]pentanoic acid.

Molecular Properties

• Compound Name: 3-[(2R)-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-[(2R)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid;5-[(2S)-1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]pentanoic acid
• PubChem CID: 159446900
• Molecular Formula: C77H83Br2ClF8N12O12S3
• Molecular Weight: 1812.03 g/mol
• Exact Mass: 1808.33
• IUPAC Name: 3-[(2R)-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-[(2R)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid;5-[(2S)-1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]pentanoic 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)(F)C[C@@H]2CCCCC(=O)O)NC(c2nccs2)=N[C@H]1c1ccccc1Cl.COC(=O)C1=C(CN2CC(F)(F)C(C)(C)[C@H]2CCC(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br
• InChI: InChI=1S/C26H28BrF3N4O4S.C26H29ClF2N4O4S.C25H26BrF3N4O4S/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;1-2-37-25(36)21-19(14-33-15-26(28,29)13-16(33)7-3-6-10-20(34)35)31-23(24-30-11-12-38-24)32-22(21)17-8-4-5-9-18(17)27;1-24(2)17(6-7-18(34)35)33(12-25(24,28)29)11-16-19(23(36)37-3)20(14-5-4-13(27)10-15(14)26)32-21(31-16)22-30-8-9-38-22/h5-6,9-11,18,21H,4,7-8,12-13H2,1-3H3,(H,32,33)(H,35,36);4-5,8-9,11-12,16,22H,2-3,6-7,10,13-15H2,1H3,(H,31,32)(H,34,35);4-5,8-10,17,20H,6-7,11-12H2,1-3H3,(H,31,32)(H,34,35)/t18-,21+;16-,22-;17-,20+/m101/s1
• InChIKey: LSWHDILWWWPKGZ-NNFAMFLYSA-N
• XLogP: 15.00
• TPSA: 312.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 28
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1812.03
LogP ≤ 5	15.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[(2R)-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-[(2R)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid;5-[(2S)-1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]pentanoic acid (CID 159446900) is 3-[(2R)-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-[(2R)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid;5-[(2S)-1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]pentanoic acid.

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

The canonical SMILES for 3-[(2R)-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-[(2R)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid;5-[(2S)-1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]pentanoic 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)(F)C[C@@H]2CCCCC(=O)O)NC(c2nccs2)=N[C@H]1c1ccccc1Cl.COC(=O)C1=C(CN2CC(F)(F)C(C)(C)[C@H]2CCC(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.

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

The InChIKey is LSWHDILWWWPKGZ-NNFAMFLYSA-N. The full InChI is InChI=1S/C26H28BrF3N4O4S.C26H29ClF2N4O4S.C25H26BrF3N4O4S/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;1-2-37-25(36)21-19(14-33-15-26(28,29)13-16(33)7-3-6-10-20(34)35)31-23(24-30-11-12-38-24)32-22(21)17-8-4-5-9-18(17)27;1-24(2)17(6-7-18(34)35)33(12-25(24,28)29)11-16-19(23(36)37-3)20(14-5-4-13(27)10-15(14)26)32-21(31-16)22-30-8-9-38-22/h5-6,9-11,18,21H,4,7-8,12-13H2,1-3H3,(H,32,33)(H,35,36);4-5,8-9,11-12,16,22H,2-3,6-7,10,13-15H2,1H3,(H,31,32)(H,34,35);4-5,8-10,17,20H,6-7,11-12H2,1-3H3,(H,31,32)(H,34,35)/t18-,21+;16-,22-;17-,20+/m101/s1.

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

3-[(2R)-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-[(2R)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid;5-[(2S)-1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]pentanoic acid has a molecular weight of 1812.03 g/mol, XLogP of 15.00, 28 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-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-[(2R)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid;5-[(2S)-1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]pentanoic acid is sourced from PubChem (CID 159446900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).