(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid;(2S,4S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-methylidenepyrrolidine-2-carboxylic acid

C89H84Br4F8N16O16S4 — CID 160979749

About (2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid;(2S,4S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-methylidenepyrrolidine-2-carboxylic acid

(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid;(2S,4S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-methylidenepyrrolidine-2-carboxylic acid (PubChem CID 160979749) has the molecular formula C89H84Br4F8N16O16S4 and a molecular weight of 2233.61 g/mol. Its IUPAC name is (2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid;(2S,4S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-methylidenepyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid;(2S,4S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-methylidenepyrrolidine-2-carboxylic acid
• PubChem CID: 160979749
• Molecular Formula: C89H84Br4F8N16O16S4
• Molecular Weight: 2233.61 g/mol
• Exact Mass: 2228.17
• IUPAC Name: (2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid;(2S,4S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-methylidenepyrrolidine-2-carboxylic acid
• SMILES: C=C1C[C@@H](C(=O)O)N(CC2=C(C(=O)OCC)[C@H](c3ccc(F)cc3Br)N=C(c3nccs3)N2)C1.CCOC(=O)C1=C(CN2CC(F)(F)C[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.CCOC(=O)C1=C(CN2C[C@@H](F)C[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.CCOC(=O)C1=C(CN2C[C@H](F)C[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br
• InChI: InChI=1S/C23H22BrFN4O4S.C22H20BrF3N4O4S.2C22H21BrF2N4O4S/c1-3-33-23(32)18-16(11-29-10-12(2)8-17(29)22(30)31)27-20(21-26-6-7-34-21)28-19(18)14-5-4-13(25)9-15(14)24;1-2-34-21(33)16-14(9-30-10-22(25,26)8-15(30)20(31)32)28-18(19-27-5-6-35-19)29-17(16)12-4-3-11(24)7-13(12)23;2*1-2-33-22(32)17-15(10-29-9-12(25)8-16(29)21(30)31)27-19(20-26-5-6-34-20)28-18(17)13-4-3-11(24)7-14(13)23/h4-7,9,17,19H,2-3,8,10-11H2,1H3,(H,27,28)(H,30,31);3-7,15,17H,2,8-10H2,1H3,(H,28,29)(H,31,32);2*3-7,12,16,18H,2,8-10H2,1H3,(H,27,28)(H,30,31)/t17-,19-;15-,17-;12-,16+,18+;12-,16-,18-/m0010/s1
• InChIKey: SZIVABBKXRXBFP-IPLQEHSRSA-N
• XLogP: 14.32
• TPSA: 416.48 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 32
• Rotatable Bonds: 28
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2233.61
LogP ≤ 5	14.32
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid;(2S,4S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-methylidenepyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid;(2S,4S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-methylidenepyrrolidine-2-carboxylic acid (CID 160979749) is (2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid;(2S,4S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-methylidenepyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid;(2S,4S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-methylidenepyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid;(2S,4S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-methylidenepyrrolidine-2-carboxylic acid is C=C1C[C@@H](C(=O)O)N(CC2=C(C(=O)OCC)[C@H](c3ccc(F)cc3Br)N=C(c3nccs3)N2)C1.CCOC(=O)C1=C(CN2CC(F)(F)C[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.CCOC(=O)C1=C(CN2C[C@@H](F)C[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.CCOC(=O)C1=C(CN2C[C@H](F)C[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.

What is the InChIKey of (2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid;(2S,4S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-methylidenepyrrolidine-2-carboxylic acid?

The InChIKey is SZIVABBKXRXBFP-IPLQEHSRSA-N. The full InChI is InChI=1S/C23H22BrFN4O4S.C22H20BrF3N4O4S.2C22H21BrF2N4O4S/c1-3-33-23(32)18-16(11-29-10-12(2)8-17(29)22(30)31)27-20(21-26-6-7-34-21)28-19(18)14-5-4-13(25)9-15(14)24;1-2-34-21(33)16-14(9-30-10-22(25,26)8-15(30)20(31)32)28-18(19-27-5-6-35-19)29-17(16)12-4-3-11(24)7-13(12)23;2*1-2-33-22(32)17-15(10-29-9-12(25)8-16(29)21(30)31)27-19(20-26-5-6-34-20)28-18(17)13-4-3-11(24)7-14(13)23/h4-7,9,17,19H,2-3,8,10-11H2,1H3,(H,27,28)(H,30,31);3-7,15,17H,2,8-10H2,1H3,(H,28,29)(H,31,32);2*3-7,12,16,18H,2,8-10H2,1H3,(H,27,28)(H,30,31)/t17-,19-;15-,17-;12-,16+,18+;12-,16-,18-/m0010/s1.

What are the key properties of (2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid;(2S,4S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-methylidenepyrrolidine-2-carboxylic acid?

(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid;(2S,4S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-methylidenepyrrolidine-2-carboxylic acid has a molecular weight of 2233.61 g/mol, XLogP of 14.32, 28 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid;(2S,4S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-methylidenepyrrolidine-2-carboxylic acid is sourced from PubChem (CID 160979749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).