3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[(2S)-2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid

C25H30ClF2N3O3 — CID 122586069

About 3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[(2S)-2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid

3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[(2S)-2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid (PubChem CID 122586069) has the molecular formula C25H30ClF2N3O3 and a molecular weight of 493.98 g/mol. Its IUPAC name is 3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[(2S)-2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid.

Molecular Properties

• Compound Name: 3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[(2S)-2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid
• PubChem CID: 122586069
• Molecular Formula: C25H30ClF2N3O3
• Molecular Weight: 493.98 g/mol
• Exact Mass: 493.19
• IUPAC Name: 3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[(2S)-2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid
• SMILES: CCC(CC(=O)O)c1ccc(N2CCC[C@H]2C(C)(C)F)c(NC(=O)Nc2ccc(Cl)cc2F)c1
• InChI: InChI=1S/C25H30ClF2N3O3/c1-4-15(13-23(32)33)16-7-10-21(31-11-5-6-22(31)25(2,3)28)20(12-16)30-24(34)29-19-9-8-17(26)14-18(19)27/h7-10,12,14-15,22H,4-6,11,13H2,1-3H3,(H,32,33)(H2,29,30,34)/t15?,22-/m0/s1
• InChIKey: GISZLJUJCSFOPE-CEISFSOZSA-N
• XLogP: 6.81
• TPSA: 81.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.98
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[(2S)-2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid (CID 122586069) is 3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[(2S)-2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid.

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

The canonical SMILES for 3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[(2S)-2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid is CCC(CC(=O)O)c1ccc(N2CCC[C@H]2C(C)(C)F)c(NC(=O)Nc2ccc(Cl)cc2F)c1.

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

The InChIKey is GISZLJUJCSFOPE-CEISFSOZSA-N. The full InChI is InChI=1S/C25H30ClF2N3O3/c1-4-15(13-23(32)33)16-7-10-21(31-11-5-6-22(31)25(2,3)28)20(12-16)30-24(34)29-19-9-8-17(26)14-18(19)27/h7-10,12,14-15,22H,4-6,11,13H2,1-3H3,(H,32,33)(H2,29,30,34)/t15?,22-/m0/s1.

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

3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[(2S)-2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid has a molecular weight of 493.98 g/mol, XLogP of 6.81, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[(2S)-2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid is sourced from PubChem (CID 122586069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).