ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-2-(2,3-dihydro-1,3-thiazol-2-ylcarbamoyl)-4,4-difluoropyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C25H24BrF3N6O3S2 — CID 163706333

About ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-2-(2,3-dihydro-1,3-thiazol-2-ylcarbamoyl)-4,4-difluoropyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-2-(2,3-dihydro-1,3-thiazol-2-ylcarbamoyl)-4,4-difluoropyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 163706333) has the molecular formula C25H24BrF3N6O3S2 and a molecular weight of 657.54 g/mol. Its IUPAC name is ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-2-(2,3-dihydro-1,3-thiazol-2-ylcarbamoyl)-4,4-difluoropyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-2-(2,3-dihydro-1,3-thiazol-2-ylcarbamoyl)-4,4-difluoropyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 163706333
• Molecular Formula: C25H24BrF3N6O3S2
• Molecular Weight: 657.54 g/mol
• Exact Mass: 656.05
• IUPAC Name: ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-2-(2,3-dihydro-1,3-thiazol-2-ylcarbamoyl)-4,4-difluoropyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CC(F)(F)C[C@H]2C(=O)NC2NC=CS2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br
• InChI: InChI=1S/C25H24BrF3N6O3S2/c1-2-38-23(37)18-16(11-35-12-25(28,29)10-17(35)21(36)34-24-31-6-8-40-24)32-20(22-30-5-7-39-22)33-19(18)14-4-3-13(27)9-15(14)26/h3-9,17,19,24,31H,2,10-12H2,1H3,(H,32,33)(H,34,36)/t17-,19-,24?/m0/s1
• InChIKey: KFJZCCTUHPYVNM-QDHCJYOOSA-N
• XLogP: 3.87
• TPSA: 107.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.54
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-2-(2,3-dihydro-1,3-thiazol-2-ylcarbamoyl)-4,4-difluoropyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-2-(2,3-dihydro-1,3-thiazol-2-ylcarbamoyl)-4,4-difluoropyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 163706333) is ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-2-(2,3-dihydro-1,3-thiazol-2-ylcarbamoyl)-4,4-difluoropyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-2-(2,3-dihydro-1,3-thiazol-2-ylcarbamoyl)-4,4-difluoropyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-2-(2,3-dihydro-1,3-thiazol-2-ylcarbamoyl)-4,4-difluoropyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CC(F)(F)C[C@H]2C(=O)NC2NC=CS2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.

What is the InChIKey of ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-2-(2,3-dihydro-1,3-thiazol-2-ylcarbamoyl)-4,4-difluoropyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is KFJZCCTUHPYVNM-QDHCJYOOSA-N. The full InChI is InChI=1S/C25H24BrF3N6O3S2/c1-2-38-23(37)18-16(11-35-12-25(28,29)10-17(35)21(36)34-24-31-6-8-40-24)32-20(22-30-5-7-39-22)33-19(18)14-4-3-13(27)9-15(14)26/h3-9,17,19,24,31H,2,10-12H2,1H3,(H,32,33)(H,34,36)/t17-,19-,24?/m0/s1.

What are the key properties of ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-2-(2,3-dihydro-1,3-thiazol-2-ylcarbamoyl)-4,4-difluoropyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-2-(2,3-dihydro-1,3-thiazol-2-ylcarbamoyl)-4,4-difluoropyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 657.54 g/mol, XLogP of 3.87, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-2-(2,3-dihydro-1,3-thiazol-2-ylcarbamoyl)-4,4-difluoropyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 163706333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).