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

C32H37ClFN3O6 — CID 58779088

IUPAC4-[[(2S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCOCC1CC[C@@H](COC2CCC(C(=O)O)CC2)N1C(=O)Cc1cc(Cl)c(NC(=O)c2cn(C)c3ccccc23)cc1F
InChIInChI=1S/C32H37ClFN3O6/c1-36-16-25(24-5-3-4-6-29(24)36)31(39)35-28-15-27(34)20(13-26(28)33)14-30(38)37-21(17-42-2)9-10-22(37)18-43-23-11-7-19(8-12-23)32(40)41/h3-6,13,15-16,19,21-23H,7-12,14,17-18H2,1-2H3,(H,35,39)(H,40,41)/t19?,21?,22-,23?/m0/s1
InChIKeyMANKIZACMGWSBC-GRRZGXJBSA-N
MW614.11 g/mol
LogP5.43
Rot. Bonds10

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

4-[[(2S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (PubChem CID 58779088) has the molecular formula C32H37ClFN3O6 and a molecular weight of 614.11 g/mol. Its IUPAC name is 4-[[(2S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
PubChem CID58779088
Molecular FormulaC32H37ClFN3O6
Molecular Weight614.11 g/mol
Exact Mass613.24
IUPAC Name4-[[(2S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCOCC1CC[C@@H](COC2CCC(C(=O)O)CC2)N1C(=O)Cc1cc(Cl)c(NC(=O)c2cn(C)c3ccccc23)cc1F
InChIInChI=1S/C32H37ClFN3O6/c1-36-16-25(24-5-3-4-6-29(24)36)31(39)35-28-15-27(34)20(13-26(28)33)14-30(38)37-21(17-42-2)9-10-22(37)18-43-23-11-7-19(8-12-23)32(40)41/h3-6,13,15-16,19,21-23H,7-12,14,17-18H2,1-2H3,(H,35,39)(H,40,41)/t19?,21?,22-,23?/m0/s1
InChIKeyMANKIZACMGWSBC-GRRZGXJBSA-N
XLogP5.43
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.11
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[(2S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (CID 58779088) is 4-[[(2S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(2S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is COCC1CC[C@@H](COC2CCC(C(=O)O)CC2)N1C(=O)Cc1cc(Cl)c(NC(=O)c2cn(C)c3ccccc23)cc1F.
What is the InChIKey of 4-[[(2S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The InChIKey is MANKIZACMGWSBC-GRRZGXJBSA-N. The full InChI is InChI=1S/C32H37ClFN3O6/c1-36-16-25(24-5-3-4-6-29(24)36)31(39)35-28-15-27(34)20(13-26(28)33)14-30(38)37-21(17-42-2)9-10-22(37)18-43-23-11-7-19(8-12-23)32(40)41/h3-6,13,15-16,19,21-23H,7-12,14,17-18H2,1-2H3,(H,35,39)(H,40,41)/t19?,21?,22-,23?/m0/s1.
What are the key properties of 4-[[(2S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
4-[[(2S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid has a molecular weight of 614.11 g/mol, XLogP of 5.43, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 58779088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).