1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid

C22H20ClF3N4O4S — CID 144585310

About 1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid

1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid (PubChem CID 144585310) has the molecular formula C22H20ClF3N4O4S and a molecular weight of 528.94 g/mol. Its IUPAC name is 1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid
• PubChem CID: 144585310
• Molecular Formula: C22H20ClF3N4O4S
• Molecular Weight: 528.94 g/mol
• Exact Mass: 528.08
• IUPAC Name: 1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid
• SMILES: CCOC(=O)C1=C(CN2CC(F)(F)CC2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
• InChI: InChI=1S/C22H20ClF3N4O4S/c1-2-34-21(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/h3-7,15,17H,2,8-10H2,1H3,(H,28,29)(H,31,32)/t15?,17-/m0/s1
• InChIKey: ZKNHAEMTQUHVFE-LWKPJOBUSA-N
• XLogP: 3.64
• TPSA: 104.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.94
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid (CID 144585310) is 1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid.

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

The canonical SMILES for 1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid is CCOC(=O)C1=C(CN2CC(F)(F)CC2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.

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

The InChIKey is ZKNHAEMTQUHVFE-LWKPJOBUSA-N. The full InChI is InChI=1S/C22H20ClF3N4O4S/c1-2-34-21(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/h3-7,15,17H,2,8-10H2,1H3,(H,28,29)(H,31,32)/t15?,17-/m0/s1.

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

1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid has a molecular weight of 528.94 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid is sourced from PubChem (CID 144585310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).