4-[[(2S)-1-[3-[5-chloro-2-fluoro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]-2-oxopropyl]sulfonylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

C30H34ClFN4O7S — CID 67405064

About 4-[[(2S)-1-[3-[5-chloro-2-fluoro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]-2-oxopropyl]sulfonylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

4-[[(2S)-1-[3-[5-chloro-2-fluoro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]-2-oxopropyl]sulfonylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (PubChem CID 67405064) has the molecular formula C30H34ClFN4O7S and a molecular weight of 649.14 g/mol. Its IUPAC name is 4-[[(2S)-1-[3-[5-chloro-2-fluoro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]-2-oxopropyl]sulfonylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[(2S)-1-[3-[5-chloro-2-fluoro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]-2-oxopropyl]sulfonylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
• PubChem CID: 67405064
• Molecular Formula: C30H34ClFN4O7S
• Molecular Weight: 649.14 g/mol
• Exact Mass: 648.18
• IUPAC Name: 4-[[(2S)-1-[3-[5-chloro-2-fluoro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]-2-oxopropyl]sulfonylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
• SMILES: Cn1nc(C(=O)Nc2cc(F)c(CC(=O)CS(=O)(=O)N3CCC[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21
• InChI: InChI=1S/C30H34ClFN4O7S/c1-35-27-7-3-2-6-23(27)28(34-35)29(38)33-26-15-25(32)19(14-24(26)31)13-21(37)17-44(41,42)36-12-4-5-20(36)16-43-22-10-8-18(9-11-22)30(39)40/h2-3,6-7,14-15,18,20,22H,4-5,8-13,16-17H2,1H3,(H,33,38)(H,39,40)/t18?,20-,22?/m0/s1
• InChIKey: COHYMDNDOMFWII-JGBTYHIZSA-N
• XLogP: 4.18
• TPSA: 147.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.14
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[[(2S)-1-[3-[5-chloro-2-fluoro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]-2-oxopropyl]sulfonylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (CID 67405064) is 4-[[(2S)-1-[3-[5-chloro-2-fluoro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]-2-oxopropyl]sulfonylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for 4-[[(2S)-1-[3-[5-chloro-2-fluoro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]-2-oxopropyl]sulfonylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is Cn1nc(C(=O)Nc2cc(F)c(CC(=O)CS(=O)(=O)N3CCC[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21.

What is the InChIKey of 4-[[(2S)-1-[3-[5-chloro-2-fluoro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]-2-oxopropyl]sulfonylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?

The InChIKey is COHYMDNDOMFWII-JGBTYHIZSA-N. The full InChI is InChI=1S/C30H34ClFN4O7S/c1-35-27-7-3-2-6-23(27)28(34-35)29(38)33-26-15-25(32)19(14-24(26)31)13-21(37)17-44(41,42)36-12-4-5-20(36)16-43-22-10-8-18(9-11-22)30(39)40/h2-3,6-7,14-15,18,20,22H,4-5,8-13,16-17H2,1H3,(H,33,38)(H,39,40)/t18?,20-,22?/m0/s1.

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

4-[[(2S)-1-[3-[5-chloro-2-fluoro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]-2-oxopropyl]sulfonylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid has a molecular weight of 649.14 g/mol, XLogP of 4.18, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-1-[3-[5-chloro-2-fluoro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]-2-oxopropyl]sulfonylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 67405064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).