4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-hydroxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

C30H33ClFN3O6 — CID 44605800

About 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-hydroxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-hydroxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (PubChem CID 44605800) has the molecular formula C30H33ClFN3O6 and a molecular weight of 586.06 g/mol. Its IUPAC name is 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-hydroxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-hydroxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
• PubChem CID: 44605800
• Molecular Formula: C30H33ClFN3O6
• Molecular Weight: 586.06 g/mol
• Exact Mass: 585.20
• IUPAC Name: 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-hydroxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
• SMILES: Cn1cc(C(=O)Nc2cc(F)c(CC(=O)N3C[C@@H](O)C[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21
• InChI: InChI=1S/C30H33ClFN3O6/c1-34-15-23(22-4-2-3-5-27(22)34)29(38)33-26-13-25(32)18(10-24(26)31)11-28(37)35-14-20(36)12-19(35)16-41-21-8-6-17(7-9-21)30(39)40/h2-5,10,13,15,17,19-21,36H,6-9,11-12,14,16H2,1H3,(H,33,38)(H,39,40)/t17?,19-,20-,21?/m0/s1
• InChIKey: XYENEAVCOBNBAZ-WWFYLNGCSA-N
• XLogP: 4.39
• TPSA: 121.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.06
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-hydroxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-hydroxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (CID 44605800) is 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-hydroxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-hydroxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-hydroxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is Cn1cc(C(=O)Nc2cc(F)c(CC(=O)N3C[C@@H](O)C[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21.

What is the InChIKey of 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-hydroxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?

The InChIKey is XYENEAVCOBNBAZ-WWFYLNGCSA-N. The full InChI is InChI=1S/C30H33ClFN3O6/c1-34-15-23(22-4-2-3-5-27(22)34)29(38)33-26-13-25(32)18(10-24(26)31)11-28(37)35-14-20(36)12-19(35)16-41-21-8-6-17(7-9-21)30(39)40/h2-5,10,13,15,17,19-21,36H,6-9,11-12,14,16H2,1H3,(H,33,38)(H,39,40)/t17?,19-,20-,21?/m0/s1.

What are the key properties of 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-hydroxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?

4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-hydroxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid has a molecular weight of 586.06 g/mol, XLogP of 4.39, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-hydroxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 44605800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).