(2S)-1-[[(4S)-4-(3,4-difluorophenyl)-5-ethoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid

C23H22F4N4O4S — CID 71767616

About (2S)-1-[[(4S)-4-(3,4-difluorophenyl)-5-ethoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid

(2S)-1-[[(4S)-4-(3,4-difluorophenyl)-5-ethoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid (PubChem CID 71767616) has the molecular formula C23H22F4N4O4S and a molecular weight of 526.51 g/mol. Its IUPAC name is (2S)-1-[[(4S)-4-(3,4-difluorophenyl)-5-ethoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[(4S)-4-(3,4-difluorophenyl)-5-ethoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid
• PubChem CID: 71767616
• Molecular Formula: C23H22F4N4O4S
• Molecular Weight: 526.51 g/mol
• Exact Mass: 526.13
• IUPAC Name: (2S)-1-[[(4S)-4-(3,4-difluorophenyl)-5-ethoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid
• SMILES: CCOC(=O)C1=C(CN2CC(F)(F)C[C@H]2C(=O)O)NC(c2nccs2)=N[C@@]1(C)c1ccc(F)c(F)c1
• InChI: InChI=1S/C23H22F4N4O4S/c1-3-35-21(34)17-15(10-31-11-23(26,27)9-16(31)20(32)33)29-18(19-28-6-7-36-19)30-22(17,2)12-4-5-13(24)14(25)8-12/h4-8,16H,3,9-11H2,1-2H3,(H,29,30)(H,32,33)/t16-,22-/m0/s1
• InChIKey: BGIPBOFCZFETAH-AOMKIAJQSA-N
• XLogP: 3.30
• TPSA: 104.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.51
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(4S)-4-(3,4-difluorophenyl)-5-ethoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[[(4S)-4-(3,4-difluorophenyl)-5-ethoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid (CID 71767616) is (2S)-1-[[(4S)-4-(3,4-difluorophenyl)-5-ethoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[[(4S)-4-(3,4-difluorophenyl)-5-ethoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[[(4S)-4-(3,4-difluorophenyl)-5-ethoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid is CCOC(=O)C1=C(CN2CC(F)(F)C[C@H]2C(=O)O)NC(c2nccs2)=N[C@@]1(C)c1ccc(F)c(F)c1.

What is the InChIKey of (2S)-1-[[(4S)-4-(3,4-difluorophenyl)-5-ethoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid?

The InChIKey is BGIPBOFCZFETAH-AOMKIAJQSA-N. The full InChI is InChI=1S/C23H22F4N4O4S/c1-3-35-21(34)17-15(10-31-11-23(26,27)9-16(31)20(32)33)29-18(19-28-6-7-36-19)30-22(17,2)12-4-5-13(24)14(25)8-12/h4-8,16H,3,9-11H2,1-2H3,(H,29,30)(H,32,33)/t16-,22-/m0/s1.

What are the key properties of (2S)-1-[[(4S)-4-(3,4-difluorophenyl)-5-ethoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid?

(2S)-1-[[(4S)-4-(3,4-difluorophenyl)-5-ethoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid has a molecular weight of 526.51 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[(4S)-4-(3,4-difluorophenyl)-5-ethoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid is sourced from PubChem (CID 71767616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).