(2S)-4,4-difluoro-1-[[4-(4-fluorophenyl)-5-methoxycarbonyloxy-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]pyrrolidine-2-carboxylic acid

C22H21F3N4O5S — CID 121299923

About (2S)-4,4-difluoro-1-[[4-(4-fluorophenyl)-5-methoxycarbonyloxy-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]pyrrolidine-2-carboxylic acid

(2S)-4,4-difluoro-1-[[4-(4-fluorophenyl)-5-methoxycarbonyloxy-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 121299923) has the molecular formula C22H21F3N4O5S and a molecular weight of 510.49 g/mol. Its IUPAC name is (2S)-4,4-difluoro-1-[[4-(4-fluorophenyl)-5-methoxycarbonyloxy-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-4,4-difluoro-1-[[4-(4-fluorophenyl)-5-methoxycarbonyloxy-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 121299923
• Molecular Formula: C22H21F3N4O5S
• Molecular Weight: 510.49 g/mol
• Exact Mass: 510.12
• IUPAC Name: (2S)-4,4-difluoro-1-[[4-(4-fluorophenyl)-5-methoxycarbonyloxy-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]pyrrolidine-2-carboxylic acid
• SMILES: COC(=O)OC1=C(CN2CC(F)(F)C[C@H]2C(=O)O)NC(c2nccs2)=NC1(C)c1ccc(F)cc1
• InChI: InChI=1S/C22H21F3N4O5S/c1-21(12-3-5-13(23)6-4-12)16(34-20(32)33-2)14(27-17(28-21)18-26-7-8-35-18)10-29-11-22(24,25)9-15(29)19(30)31/h3-8,15H,9-11H2,1-2H3,(H,27,28)(H,30,31)/t15-,21?/m0/s1
• InChIKey: NWVUQYVDNQHCEB-ZDGMYTEDSA-N
• XLogP: 3.34
• TPSA: 113.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.49
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-difluoro-1-[[4-(4-fluorophenyl)-5-methoxycarbonyloxy-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-4,4-difluoro-1-[[4-(4-fluorophenyl)-5-methoxycarbonyloxy-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]pyrrolidine-2-carboxylic acid (CID 121299923) is (2S)-4,4-difluoro-1-[[4-(4-fluorophenyl)-5-methoxycarbonyloxy-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-4,4-difluoro-1-[[4-(4-fluorophenyl)-5-methoxycarbonyloxy-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-4,4-difluoro-1-[[4-(4-fluorophenyl)-5-methoxycarbonyloxy-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]pyrrolidine-2-carboxylic acid is COC(=O)OC1=C(CN2CC(F)(F)C[C@H]2C(=O)O)NC(c2nccs2)=NC1(C)c1ccc(F)cc1.

What is the InChIKey of (2S)-4,4-difluoro-1-[[4-(4-fluorophenyl)-5-methoxycarbonyloxy-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]pyrrolidine-2-carboxylic acid?

The InChIKey is NWVUQYVDNQHCEB-ZDGMYTEDSA-N. The full InChI is InChI=1S/C22H21F3N4O5S/c1-21(12-3-5-13(23)6-4-12)16(34-20(32)33-2)14(27-17(28-21)18-26-7-8-35-18)10-29-11-22(24,25)9-15(29)19(30)31/h3-8,15H,9-11H2,1-2H3,(H,27,28)(H,30,31)/t15-,21?/m0/s1.

What are the key properties of (2S)-4,4-difluoro-1-[[4-(4-fluorophenyl)-5-methoxycarbonyloxy-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]pyrrolidine-2-carboxylic acid?

(2S)-4,4-difluoro-1-[[4-(4-fluorophenyl)-5-methoxycarbonyloxy-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 510.49 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4,4-difluoro-1-[[4-(4-fluorophenyl)-5-methoxycarbonyloxy-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 121299923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).