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

C24H26ClF3N4O4S — CID 144847290

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

1-chloro-3-fluorobenzene;3-[4,4-difluoro-1-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]pyrrolidin-2-yl]-2-methylpropanoic acid (PubChem CID 144847290) has the molecular formula C24H26ClF3N4O4S and a molecular weight of 559.01 g/mol. Its IUPAC name is 1-chloro-3-fluorobenzene;3-[4,4-difluoro-1-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]pyrrolidin-2-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 1-chloro-3-fluorobenzene;3-[4,4-difluoro-1-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]pyrrolidin-2-yl]-2-methylpropanoic acid
• PubChem CID: 144847290
• Molecular Formula: C24H26ClF3N4O4S
• Molecular Weight: 559.01 g/mol
• Exact Mass: 558.13
• IUPAC Name: 1-chloro-3-fluorobenzene;3-[4,4-difluoro-1-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]pyrrolidin-2-yl]-2-methylpropanoic acid
• SMILES: COC(=O)C1=C(CN2CC(F)(F)CC2CC(C)C(=O)O)NC(c2nccs2)=NC1.Fc1cccc(Cl)c1
• InChI: InChI=1S/C18H22F2N4O4S.C6H4ClF/c1-10(16(25)26)5-11-6-18(19,20)9-24(11)8-13-12(17(27)28-2)7-22-14(23-13)15-21-3-4-29-15;7-5-2-1-3-6(8)4-5/h3-4,10-11H,5-9H2,1-2H3,(H,22,23)(H,25,26);1-4H
• InChIKey: XVBGYCRLQHSSQG-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 104.12 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	559.01
LogP ≤ 5	4.22
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-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]pyrrolidin-2-yl]-2-methylpropanoic acid?

The IUPAC name of 1-chloro-3-fluorobenzene;3-[4,4-difluoro-1-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]pyrrolidin-2-yl]-2-methylpropanoic acid (CID 144847290) is 1-chloro-3-fluorobenzene;3-[4,4-difluoro-1-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]pyrrolidin-2-yl]-2-methylpropanoic acid.

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

The canonical SMILES for 1-chloro-3-fluorobenzene;3-[4,4-difluoro-1-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]pyrrolidin-2-yl]-2-methylpropanoic acid is COC(=O)C1=C(CN2CC(F)(F)CC2CC(C)C(=O)O)NC(c2nccs2)=NC1.Fc1cccc(Cl)c1.

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

The InChIKey is XVBGYCRLQHSSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4O4S.C6H4ClF/c1-10(16(25)26)5-11-6-18(19,20)9-24(11)8-13-12(17(27)28-2)7-22-14(23-13)15-21-3-4-29-15;7-5-2-1-3-6(8)4-5/h3-4,10-11H,5-9H2,1-2H3,(H,22,23)(H,25,26);1-4H.

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

1-chloro-3-fluorobenzene;3-[4,4-difluoro-1-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]pyrrolidin-2-yl]-2-methylpropanoic acid has a molecular weight of 559.01 g/mol, XLogP of 4.22, 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-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]pyrrolidin-2-yl]-2-methylpropanoic acid is sourced from PubChem (CID 144847290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).