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

C52H58BrClF6N10O8S2 — CID 167597365

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

2-[[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]methyl-methylamino]acetic acid;2-[[1-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]methyl-methylamino]acetic acid (PubChem CID 167597365) has the molecular formula C52H58BrClF6N10O8S2 and a molecular weight of 1244.58 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]-3,3-difluoropiperidin-4-yl]methyl-methylamino]acetic acid;2-[[1-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]methyl-methylamino]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]-3,3-difluoropiperidin-4-yl]methyl-methylamino]acetic acid;2-[[1-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]methyl-methylamino]acetic acid
• PubChem CID: 167597365
• Molecular Formula: C52H58BrClF6N10O8S2
• Molecular Weight: 1244.58 g/mol
• Exact Mass: 1242.27
• IUPAC Name: 2-[[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]methyl-methylamino]acetic acid;2-[[1-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]methyl-methylamino]acetic acid
• SMILES: CCOC(=O)C1=C(CN2CCC(CN(C)CC(=O)O)C(F)(F)C2)NC(c2nccs2)=NC1c1ccc(F)cc1Br.CCOC(=O)C1=C(CN2CCC(CN(C)CC(=O)O)C(F)(F)C2)NC(c2nccs2)=NC1c1ccc(F)cc1Cl
• InChI: InChI=1S/C26H29BrF3N5O4S.C26H29ClF3N5O4S/c2*1-3-39-25(38)21-19(12-35-8-6-15(26(29,30)14-35)11-34(2)13-20(36)37)32-23(24-31-7-9-40-24)33-22(21)17-5-4-16(28)10-18(17)27/h2*4-5,7,9-10,15,22H,3,6,8,11-14H2,1-2H3,(H,32,33)(H,36,37)
• InChIKey: JGKKKCWZMIPLTN-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 214.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1244.58
LogP ≤ 5	7.74
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]-3,3-difluoropiperidin-4-yl]methyl-methylamino]acetic acid;2-[[1-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]methyl-methylamino]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]-3,3-difluoropiperidin-4-yl]methyl-methylamino]acetic acid;2-[[1-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]methyl-methylamino]acetic acid (CID 167597365) is 2-[[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]methyl-methylamino]acetic acid;2-[[1-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]methyl-methylamino]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]-3,3-difluoropiperidin-4-yl]methyl-methylamino]acetic acid;2-[[1-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]methyl-methylamino]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]-3,3-difluoropiperidin-4-yl]methyl-methylamino]acetic acid;2-[[1-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]methyl-methylamino]acetic acid is CCOC(=O)C1=C(CN2CCC(CN(C)CC(=O)O)C(F)(F)C2)NC(c2nccs2)=NC1c1ccc(F)cc1Br.CCOC(=O)C1=C(CN2CCC(CN(C)CC(=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]-3,3-difluoropiperidin-4-yl]methyl-methylamino]acetic acid;2-[[1-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]methyl-methylamino]acetic acid?

The InChIKey is JGKKKCWZMIPLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrF3N5O4S.C26H29ClF3N5O4S/c2*1-3-39-25(38)21-19(12-35-8-6-15(26(29,30)14-35)11-34(2)13-20(36)37)32-23(24-31-7-9-40-24)33-22(21)17-5-4-16(28)10-18(17)27/h2*4-5,7,9-10,15,22H,3,6,8,11-14H2,1-2H3,(H,32,33)(H,36,37).

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]-3,3-difluoropiperidin-4-yl]methyl-methylamino]acetic acid;2-[[1-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]methyl-methylamino]acetic acid?

2-[[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]methyl-methylamino]acetic acid;2-[[1-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]methyl-methylamino]acetic acid has a molecular weight of 1244.58 g/mol, XLogP of 7.74, 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]-3,3-difluoropiperidin-4-yl]methyl-methylamino]acetic acid;2-[[1-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]methyl-methylamino]acetic acid is sourced from PubChem (CID 167597365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).