3-[3-[(2-fluoro-4-methoxyphenyl)carbamoylamino]-4-[2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid

C26H33F2N3O4 — CID 122586761

About 3-[3-[(2-fluoro-4-methoxyphenyl)carbamoylamino]-4-[2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid

3-[3-[(2-fluoro-4-methoxyphenyl)carbamoylamino]-4-[2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid (PubChem CID 122586761) has the molecular formula C26H33F2N3O4 and a molecular weight of 489.56 g/mol. Its IUPAC name is 3-[3-[(2-fluoro-4-methoxyphenyl)carbamoylamino]-4-[2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid.

Molecular Properties

• Compound Name: 3-[3-[(2-fluoro-4-methoxyphenyl)carbamoylamino]-4-[2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid
• PubChem CID: 122586761
• Molecular Formula: C26H33F2N3O4
• Molecular Weight: 489.56 g/mol
• Exact Mass: 489.24
• IUPAC Name: 3-[3-[(2-fluoro-4-methoxyphenyl)carbamoylamino]-4-[2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid
• SMILES: CCC(CC(=O)O)c1ccc(N2CCCC2C(C)(C)F)c(NC(=O)Nc2ccc(OC)cc2F)c1
• InChI: InChI=1S/C26H33F2N3O4/c1-5-16(14-24(32)33)17-8-11-22(31-12-6-7-23(31)26(2,3)28)21(13-17)30-25(34)29-20-10-9-18(35-4)15-19(20)27/h8-11,13,15-16,23H,5-7,12,14H2,1-4H3,(H,32,33)(H2,29,30,34)
• InChIKey: YLFFZSBZUQZOHY-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.56
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-fluoro-4-methoxyphenyl)carbamoylamino]-4-[2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid?

The IUPAC name of 3-[3-[(2-fluoro-4-methoxyphenyl)carbamoylamino]-4-[2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid (CID 122586761) is 3-[3-[(2-fluoro-4-methoxyphenyl)carbamoylamino]-4-[2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid.

What is the SMILES notation for 3-[3-[(2-fluoro-4-methoxyphenyl)carbamoylamino]-4-[2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid?

The canonical SMILES for 3-[3-[(2-fluoro-4-methoxyphenyl)carbamoylamino]-4-[2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid is CCC(CC(=O)O)c1ccc(N2CCCC2C(C)(C)F)c(NC(=O)Nc2ccc(OC)cc2F)c1.

What is the InChIKey of 3-[3-[(2-fluoro-4-methoxyphenyl)carbamoylamino]-4-[2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid?

The InChIKey is YLFFZSBZUQZOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2N3O4/c1-5-16(14-24(32)33)17-8-11-22(31-12-6-7-23(31)26(2,3)28)21(13-17)30-25(34)29-20-10-9-18(35-4)15-19(20)27/h8-11,13,15-16,23H,5-7,12,14H2,1-4H3,(H,32,33)(H2,29,30,34).

What are the key properties of 3-[3-[(2-fluoro-4-methoxyphenyl)carbamoylamino]-4-[2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid?

3-[3-[(2-fluoro-4-methoxyphenyl)carbamoylamino]-4-[2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid has a molecular weight of 489.56 g/mol, XLogP of 6.16, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(2-fluoro-4-methoxyphenyl)carbamoylamino]-4-[2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid is sourced from PubChem (CID 122586761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).