(E)-3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]prop-2-enoic acid;(E)-3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidin-3-yl]prop-2-enoic acid;(E)-3-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]prop-2-enoic acid

C72H67Br2ClF8N12O12S3 — CID 162183320

About (E)-3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]prop-2-enoic acid;(E)-3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidin-3-yl]prop-2-enoic acid;(E)-3-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]prop-2-enoic acid

(E)-3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]prop-2-enoic acid;(E)-3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidin-3-yl]prop-2-enoic acid;(E)-3-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]prop-2-enoic acid (PubChem CID 162183320) has the molecular formula C72H67Br2ClF8N12O12S3 and a molecular weight of 1735.85 g/mol. Its IUPAC name is (E)-3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]prop-2-enoic acid;(E)-3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidin-3-yl]prop-2-enoic acid;(E)-3-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]prop-2-enoic acid;(E)-3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidin-3-yl]prop-2-enoic acid;(E)-3-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]prop-2-enoic acid
• PubChem CID: 162183320
• Molecular Formula: C72H67Br2ClF8N12O12S3
• Molecular Weight: 1735.85 g/mol
• Exact Mass: 1732.21
• IUPAC Name: (E)-3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]prop-2-enoic acid;(E)-3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidin-3-yl]prop-2-enoic acid;(E)-3-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]prop-2-enoic acid
• SMILES: CCOC(=O)C1=C(CN2CC(/C=C/C(=O)O)C(F)(F)C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.CCOC(=O)C1=C(CN2CC(/C=C/C(=O)O)C(F)(F)C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.CCOC(=O)C1=C(CN2CC(F)C(/C=C/C(=O)O)C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br
• InChI: InChI=1S/C24H22BrF3N4O4S.C24H23BrF2N4O4S.C24H22ClF3N4O4S/c1-2-36-23(35)19-17(11-32-10-13(3-6-18(33)34)24(27,28)12-32)30-21(22-29-7-8-37-22)31-20(19)15-5-4-14(26)9-16(15)25;1-2-35-24(34)20-18(12-31-10-13(17(27)11-31)3-6-19(32)33)29-22(23-28-7-8-36-23)30-21(20)15-5-4-14(26)9-16(15)25;1-2-36-23(35)19-17(11-32-10-13(3-6-18(33)34)24(27,28)12-32)30-21(22-29-7-8-37-22)31-20(19)15-5-4-14(26)9-16(15)25/h3-9,13,20H,2,10-12H2,1H3,(H,30,31)(H,33,34);3-9,13,17,21H,2,10-12H2,1H3,(H,29,30)(H,32,33);3-9,13,20H,2,10-12H2,1H3,(H,30,31)(H,33,34)/b3*6-3+/t13?,20-;13?,17?,21-;13?,20-/m000/s1
• InChIKey: ZPIGVJHUEDOSOQ-OGSJHAOYSA-N
• XLogP: 12.08
• TPSA: 312.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1735.85
LogP ≤ 5	12.08
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]prop-2-enoic acid;(E)-3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidin-3-yl]prop-2-enoic acid;(E)-3-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]prop-2-enoic acid?

The IUPAC name of (E)-3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]prop-2-enoic acid;(E)-3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidin-3-yl]prop-2-enoic acid;(E)-3-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]prop-2-enoic acid (CID 162183320) is (E)-3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]prop-2-enoic acid;(E)-3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidin-3-yl]prop-2-enoic acid;(E)-3-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]prop-2-enoic acid;(E)-3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidin-3-yl]prop-2-enoic acid;(E)-3-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]prop-2-enoic acid;(E)-3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidin-3-yl]prop-2-enoic acid;(E)-3-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]prop-2-enoic acid is CCOC(=O)C1=C(CN2CC(/C=C/C(=O)O)C(F)(F)C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.CCOC(=O)C1=C(CN2CC(/C=C/C(=O)O)C(F)(F)C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.CCOC(=O)C1=C(CN2CC(F)C(/C=C/C(=O)O)C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.

What is the InChIKey of (E)-3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]prop-2-enoic acid;(E)-3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidin-3-yl]prop-2-enoic acid;(E)-3-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]prop-2-enoic acid?

The InChIKey is ZPIGVJHUEDOSOQ-OGSJHAOYSA-N. The full InChI is InChI=1S/C24H22BrF3N4O4S.C24H23BrF2N4O4S.C24H22ClF3N4O4S/c1-2-36-23(35)19-17(11-32-10-13(3-6-18(33)34)24(27,28)12-32)30-21(22-29-7-8-37-22)31-20(19)15-5-4-14(26)9-16(15)25;1-2-35-24(34)20-18(12-31-10-13(17(27)11-31)3-6-19(32)33)29-22(23-28-7-8-36-23)30-21(20)15-5-4-14(26)9-16(15)25;1-2-36-23(35)19-17(11-32-10-13(3-6-18(33)34)24(27,28)12-32)30-21(22-29-7-8-37-22)31-20(19)15-5-4-14(26)9-16(15)25/h3-9,13,20H,2,10-12H2,1H3,(H,30,31)(H,33,34);3-9,13,17,21H,2,10-12H2,1H3,(H,29,30)(H,32,33);3-9,13,20H,2,10-12H2,1H3,(H,30,31)(H,33,34)/b3*6-3+/t13?,20-;13?,17?,21-;13?,20-/m000/s1.

What are the key properties of (E)-3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]prop-2-enoic acid;(E)-3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidin-3-yl]prop-2-enoic acid;(E)-3-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]prop-2-enoic acid?

(E)-3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]prop-2-enoic acid;(E)-3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidin-3-yl]prop-2-enoic acid;(E)-3-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]prop-2-enoic acid has a molecular weight of 1735.85 g/mol, XLogP of 12.08, 24 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]prop-2-enoic acid;(E)-3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidin-3-yl]prop-2-enoic acid;(E)-3-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]prop-2-enoic acid is sourced from PubChem (CID 162183320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).