3-[1-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]propanoic acid

C24H25ClF3N5O4 — CID 118102882

About 3-[1-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]propanoic acid

3-[1-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]propanoic acid (PubChem CID 118102882) has the molecular formula C24H25ClF3N5O4 and a molecular weight of 539.94 g/mol. Its IUPAC name is 3-[1-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[1-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]propanoic acid
• PubChem CID: 118102882
• Molecular Formula: C24H25ClF3N5O4
• Molecular Weight: 539.94 g/mol
• Exact Mass: 539.15
• IUPAC Name: 3-[1-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]propanoic acid
• SMILES: COC(=O)C1=C(CN2CC(F)(F)CC2CCC(=O)O)NC(c2nccn2C)=NC1c1ccc(F)cc1Cl
• InChI: InChI=1S/C24H25ClF3N5O4/c1-32-8-7-29-22(32)21-30-17(11-33-12-24(27,28)10-14(33)4-6-18(34)35)19(23(36)37-2)20(31-21)15-5-3-13(26)9-16(15)25/h3,5,7-9,14,20H,4,6,10-12H2,1-2H3,(H,30,31)(H,34,35)
• InChIKey: BHRBGLXLHBPROD-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 109.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.94
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]propanoic acid?

The IUPAC name of 3-[1-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]propanoic acid (CID 118102882) is 3-[1-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]propanoic acid.

What is the SMILES notation for 3-[1-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]propanoic acid?

The canonical SMILES for 3-[1-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]propanoic acid is COC(=O)C1=C(CN2CC(F)(F)CC2CCC(=O)O)NC(c2nccn2C)=NC1c1ccc(F)cc1Cl.

What is the InChIKey of 3-[1-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]propanoic acid?

The InChIKey is BHRBGLXLHBPROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF3N5O4/c1-32-8-7-29-22(32)21-30-17(11-33-12-24(27,28)10-14(33)4-6-18(34)35)19(23(36)37-2)20(31-21)15-5-3-13(26)9-16(15)25/h3,5,7-9,14,20H,4,6,10-12H2,1-2H3,(H,30,31)(H,34,35).

What are the key properties of 3-[1-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]propanoic acid?

3-[1-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]propanoic acid has a molecular weight of 539.94 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]propanoic acid is sourced from PubChem (CID 118102882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).