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

C25H31ClFN3O4 — CID 122586740

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

3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid (PubChem CID 122586740) has the molecular formula C25H31ClFN3O4 and a molecular weight of 491.99 g/mol. Its IUPAC name is 3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid.

Molecular Properties

• Compound Name: 3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid
• PubChem CID: 122586740
• Molecular Formula: C25H31ClFN3O4
• Molecular Weight: 491.99 g/mol
• Exact Mass: 491.20
• IUPAC Name: 3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid
• SMILES: CCC(CC(=O)O)c1ccc(N2CCC[C@H]2C(C)(C)O)c(NC(=O)Nc2ccc(Cl)cc2F)c1
• InChI: InChI=1S/C25H31ClFN3O4/c1-4-15(13-23(31)32)16-7-10-21(30-11-5-6-22(30)25(2,3)34)20(12-16)29-24(33)28-19-9-8-17(26)14-18(19)27/h7-10,12,14-15,22,34H,4-6,11,13H2,1-3H3,(H,31,32)(H2,28,29,33)/t15?,22-/m0/s1
• InChIKey: QWFWBCQRYGRBKE-CEISFSOZSA-N
• XLogP: 5.83
• TPSA: 101.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.99
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid (CID 122586740) is 3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[(2S)-2-(2-hydroxypropan-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-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid?

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

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

The InChIKey is QWFWBCQRYGRBKE-CEISFSOZSA-N. The full InChI is InChI=1S/C25H31ClFN3O4/c1-4-15(13-23(31)32)16-7-10-21(30-11-5-6-22(30)25(2,3)34)20(12-16)29-24(33)28-19-9-8-17(26)14-18(19)27/h7-10,12,14-15,22,34H,4-6,11,13H2,1-3H3,(H,31,32)(H2,28,29,33)/t15?,22-/m0/s1.

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

3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid has a molecular weight of 491.99 g/mol, XLogP of 5.83, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid is sourced from PubChem (CID 122586740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).