4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

C30H33ClFN3O5 — CID 44605423

About 4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (PubChem CID 44605423) has the molecular formula C30H33ClFN3O5 and a molecular weight of 570.06 g/mol. Its IUPAC name is 4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
• PubChem CID: 44605423
• Molecular Formula: C30H33ClFN3O5
• Molecular Weight: 570.06 g/mol
• Exact Mass: 569.21
• IUPAC Name: 4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
• SMILES: Cn1cc(C(=O)Nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21
• InChI: InChI=1S/C30H33ClFN3O5/c1-34-16-24(23-4-2-3-5-27(23)34)29(37)33-26-11-6-18(12-25(26)31)13-28(36)35-15-20(32)14-21(35)17-40-22-9-7-19(8-10-22)30(38)39/h2-6,11-12,16,19-22H,7-10,13-15,17H2,1H3,(H,33,37)(H,38,39)/t19?,20-,21-,22?/m0/s1
• InChIKey: KAWJVPYAZROJRU-INAZGPRKSA-N
• XLogP: 5.23
• TPSA: 100.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.06
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (CID 44605423) is 4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is Cn1cc(C(=O)Nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21.

What is the InChIKey of 4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?

The InChIKey is KAWJVPYAZROJRU-INAZGPRKSA-N. The full InChI is InChI=1S/C30H33ClFN3O5/c1-34-16-24(23-4-2-3-5-27(23)34)29(37)33-26-11-6-18(12-25(26)31)13-28(36)35-15-20(32)14-21(35)17-40-22-9-7-19(8-10-22)30(38)39/h2-6,11-12,16,19-22H,7-10,13-15,17H2,1H3,(H,33,37)(H,38,39)/t19?,20-,21-,22?/m0/s1.

What are the key properties of 4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?

4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid has a molecular weight of 570.06 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 44605423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).