(4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-4,4-difluoro-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-1-ethyl-2-(1,3-thiazol-2-yl)-4H-pyrimidine-5-carboxylic acid

C23H23BrF3N5O3S — CID 121483181

About (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-4,4-difluoro-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-1-ethyl-2-(1,3-thiazol-2-yl)-4H-pyrimidine-5-carboxylic acid

(4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-4,4-difluoro-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-1-ethyl-2-(1,3-thiazol-2-yl)-4H-pyrimidine-5-carboxylic acid (PubChem CID 121483181) has the molecular formula C23H23BrF3N5O3S and a molecular weight of 586.43 g/mol. Its IUPAC name is (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-4,4-difluoro-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-1-ethyl-2-(1,3-thiazol-2-yl)-4H-pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-4,4-difluoro-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-1-ethyl-2-(1,3-thiazol-2-yl)-4H-pyrimidine-5-carboxylic acid
• PubChem CID: 121483181
• Molecular Formula: C23H23BrF3N5O3S
• Molecular Weight: 586.43 g/mol
• Exact Mass: 585.07
• IUPAC Name: (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-4,4-difluoro-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-1-ethyl-2-(1,3-thiazol-2-yl)-4H-pyrimidine-5-carboxylic acid
• SMILES: CCN1C(c2nccs2)=N[C@@H](c2ccc(F)cc2Br)C(C(=O)O)=C1CN1CC(F)(F)C[C@H]1C(=O)NC
• InChI: InChI=1S/C23H23BrF3N5O3S/c1-3-32-16(10-31-11-23(26,27)9-15(31)20(33)28-2)17(22(34)35)18(13-5-4-12(25)8-14(13)24)30-19(32)21-29-6-7-36-21/h4-8,15,18H,3,9-11H2,1-2H3,(H,28,33)(H,34,35)/t15-,18-/m0/s1
• InChIKey: OGXQQGOHUCSZAZ-YJBOKZPZSA-N
• XLogP: 3.66
• TPSA: 98.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.43
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-4,4-difluoro-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-1-ethyl-2-(1,3-thiazol-2-yl)-4H-pyrimidine-5-carboxylic acid?

The IUPAC name of (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-4,4-difluoro-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-1-ethyl-2-(1,3-thiazol-2-yl)-4H-pyrimidine-5-carboxylic acid (CID 121483181) is (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-4,4-difluoro-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-1-ethyl-2-(1,3-thiazol-2-yl)-4H-pyrimidine-5-carboxylic acid.

What is the SMILES notation for (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-4,4-difluoro-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-1-ethyl-2-(1,3-thiazol-2-yl)-4H-pyrimidine-5-carboxylic acid?

The canonical SMILES for (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-4,4-difluoro-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-1-ethyl-2-(1,3-thiazol-2-yl)-4H-pyrimidine-5-carboxylic acid is CCN1C(c2nccs2)=N[C@@H](c2ccc(F)cc2Br)C(C(=O)O)=C1CN1CC(F)(F)C[C@H]1C(=O)NC.

What is the InChIKey of (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-4,4-difluoro-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-1-ethyl-2-(1,3-thiazol-2-yl)-4H-pyrimidine-5-carboxylic acid?

The InChIKey is OGXQQGOHUCSZAZ-YJBOKZPZSA-N. The full InChI is InChI=1S/C23H23BrF3N5O3S/c1-3-32-16(10-31-11-23(26,27)9-15(31)20(33)28-2)17(22(34)35)18(13-5-4-12(25)8-14(13)24)30-19(32)21-29-6-7-36-21/h4-8,15,18H,3,9-11H2,1-2H3,(H,28,33)(H,34,35)/t15-,18-/m0/s1.

What are the key properties of (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-4,4-difluoro-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-1-ethyl-2-(1,3-thiazol-2-yl)-4H-pyrimidine-5-carboxylic acid?

(4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-4,4-difluoro-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-1-ethyl-2-(1,3-thiazol-2-yl)-4H-pyrimidine-5-carboxylic acid has a molecular weight of 586.43 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-4,4-difluoro-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-1-ethyl-2-(1,3-thiazol-2-yl)-4H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 121483181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).