1-chloro-3-fluorobenzene;3-[4,4-difluoro-1-[[5-methoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]pyrrolidin-2-yl]propanoic acid

C24H27ClF3N5O4 — CID 144847258

About 1-chloro-3-fluorobenzene;3-[4,4-difluoro-1-[[5-methoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]pyrrolidin-2-yl]propanoic acid

1-chloro-3-fluorobenzene;3-[4,4-difluoro-1-[[5-methoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]pyrrolidin-2-yl]propanoic acid (PubChem CID 144847258) has the molecular formula C24H27ClF3N5O4 and a molecular weight of 541.96 g/mol. Its IUPAC name is 1-chloro-3-fluorobenzene;3-[4,4-difluoro-1-[[5-methoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]pyrrolidin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 1-chloro-3-fluorobenzene;3-[4,4-difluoro-1-[[5-methoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]pyrrolidin-2-yl]propanoic acid
• PubChem CID: 144847258
• Molecular Formula: C24H27ClF3N5O4
• Molecular Weight: 541.96 g/mol
• Exact Mass: 541.17
• IUPAC Name: 1-chloro-3-fluorobenzene;3-[4,4-difluoro-1-[[5-methoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]pyrrolidin-2-yl]propanoic acid
• SMILES: COC(=O)C1=C(CN2CC(F)(F)CC2CCC(=O)O)NC(c2nccn2C)=NC1.Fc1cccc(Cl)c1
• InChI: InChI=1S/C18H23F2N5O4.C6H4ClF/c1-24-6-5-21-16(24)15-22-8-12(17(28)29-2)13(23-15)9-25-10-18(19,20)7-11(25)3-4-14(26)27;7-5-2-1-3-6(8)4-5/h5-6,11H,3-4,7-10H2,1-2H3,(H,22,23)(H,26,27);1-4H
• InChIKey: FBKKPEATLCGSOR-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 109.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.96
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-chloro-3-fluorobenzene;3-[4,4-difluoro-1-[[5-methoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]pyrrolidin-2-yl]propanoic acid (CID 144847258) is 1-chloro-3-fluorobenzene;3-[4,4-difluoro-1-[[5-methoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]pyrrolidin-2-yl]propanoic acid.

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

The canonical SMILES for 1-chloro-3-fluorobenzene;3-[4,4-difluoro-1-[[5-methoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]pyrrolidin-2-yl]propanoic acid is COC(=O)C1=C(CN2CC(F)(F)CC2CCC(=O)O)NC(c2nccn2C)=NC1.Fc1cccc(Cl)c1.

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

The InChIKey is FBKKPEATLCGSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N5O4.C6H4ClF/c1-24-6-5-21-16(24)15-22-8-12(17(28)29-2)13(23-15)9-25-10-18(19,20)7-11(25)3-4-14(26)27;7-5-2-1-3-6(8)4-5/h5-6,11H,3-4,7-10H2,1-2H3,(H,22,23)(H,26,27);1-4H.

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

1-chloro-3-fluorobenzene;3-[4,4-difluoro-1-[[5-methoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]pyrrolidin-2-yl]propanoic acid has a molecular weight of 541.96 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-3-fluorobenzene;3-[4,4-difluoro-1-[[5-methoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]pyrrolidin-2-yl]propanoic acid is sourced from PubChem (CID 144847258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).