2-[[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]methylsulfanyl]acetic acid;2-[[1-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]methylsulfanyl]acetic acid

C48H48BrClF6N8O8S4 — CID 167666630

About 2-[[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]methylsulfanyl]acetic acid;2-[[1-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]methylsulfanyl]acetic acid

2-[[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]methylsulfanyl]acetic acid;2-[[1-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]methylsulfanyl]acetic acid (PubChem CID 167666630) has the molecular formula C48H48BrClF6N8O8S4 and a molecular weight of 1222.57 g/mol. Its IUPAC name is 2-[[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]methylsulfanyl]acetic acid;2-[[1-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]methylsulfanyl]acetic acid.

Molecular Properties

• Compound Name: 2-[[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]methylsulfanyl]acetic acid;2-[[1-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]methylsulfanyl]acetic acid
• PubChem CID: 167666630
• Molecular Formula: C48H48BrClF6N8O8S4
• Molecular Weight: 1222.57 g/mol
• Exact Mass: 1220.13
• IUPAC Name: 2-[[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]methylsulfanyl]acetic acid;2-[[1-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]methylsulfanyl]acetic acid
• SMILES: CCOC(=O)C1=C(CN2CC(CSCC(=O)O)C(F)(F)C2)NC(c2nccs2)=NC1c1ccc(F)cc1Br.CCOC(=O)C1=C(CN2CC(CSCC(=O)O)C(F)(F)C2)NC(c2nccs2)=NC1c1ccc(F)cc1Cl
• InChI: InChI=1S/C24H24BrF3N4O4S2.C24H24ClF3N4O4S2/c2*1-2-36-23(35)19-17(9-32-8-13(24(27,28)12-32)10-37-11-18(33)34)30-21(22-29-5-6-38-22)31-20(19)15-4-3-14(26)7-16(15)25/h2*3-7,13,20H,2,8-12H2,1H3,(H,30,31)(H,33,34)
• InChIKey: SSUYXZCNJVGBBW-UHFFFAOYSA-N
• XLogP: 8.57
• TPSA: 208.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1222.57
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

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

The IUPAC name of 2-[[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]methylsulfanyl]acetic acid;2-[[1-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]methylsulfanyl]acetic acid (CID 167666630) is 2-[[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]methylsulfanyl]acetic acid;2-[[1-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]methylsulfanyl]acetic acid.

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

The canonical SMILES for 2-[[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]methylsulfanyl]acetic acid;2-[[1-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]methylsulfanyl]acetic acid is CCOC(=O)C1=C(CN2CC(CSCC(=O)O)C(F)(F)C2)NC(c2nccs2)=NC1c1ccc(F)cc1Br.CCOC(=O)C1=C(CN2CC(CSCC(=O)O)C(F)(F)C2)NC(c2nccs2)=NC1c1ccc(F)cc1Cl.

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

The InChIKey is SSUYXZCNJVGBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrF3N4O4S2.C24H24ClF3N4O4S2/c2*1-2-36-23(35)19-17(9-32-8-13(24(27,28)12-32)10-37-11-18(33)34)30-21(22-29-5-6-38-22)31-20(19)15-4-3-14(26)7-16(15)25/h2*3-7,13,20H,2,8-12H2,1H3,(H,30,31)(H,33,34).

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

2-[[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]methylsulfanyl]acetic acid;2-[[1-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]methylsulfanyl]acetic acid has a molecular weight of 1222.57 g/mol, XLogP of 8.57, 20 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]methylsulfanyl]acetic acid;2-[[1-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]methylsulfanyl]acetic acid is sourced from PubChem (CID 167666630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).