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

C37H47ClFN5O5 — CID 24748540

IUPAC4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(dimethylamino)piperidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCN(C)C1CCN([C@H]2C[C@@H](COC3CCC(C(=O)O)CC3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4cn(C)c5ccccc45)cc3F)C2)CC1
InChIInChI=1S/C37H47ClFN5O5/c1-41(2)25-12-14-43(15-13-25)26-18-27(22-49-28-10-8-23(9-11-28)37(47)48)44(20-26)35(45)17-24-16-31(38)33(19-32(24)39)40-36(46)30-21-42(3)34-7-5-4-6-29(30)34/h4-7,16,19,21,23,25-28H,8-15,17-18,20,22H2,1-3H3,(H,40,46)(H,47,48)/t23?,26-,27-,28?/m0/s1
InChIKeyJSIFSHXWFYGKHR-SUSYQJQBSA-N
MW696.26 g/mol
LogP5.42
Rot. Bonds10

About 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(dimethylamino)piperidin-1-yl]pyrrolidin-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-[4-(dimethylamino)piperidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (PubChem CID 24748540) has the molecular formula C37H47ClFN5O5 and a molecular weight of 696.26 g/mol. Its IUPAC name is 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(dimethylamino)piperidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(dimethylamino)piperidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
PubChem CID24748540
Molecular FormulaC37H47ClFN5O5
Molecular Weight696.26 g/mol
Exact Mass695.32
IUPAC Name4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(dimethylamino)piperidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCN(C)C1CCN([C@H]2C[C@@H](COC3CCC(C(=O)O)CC3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4cn(C)c5ccccc45)cc3F)C2)CC1
InChIInChI=1S/C37H47ClFN5O5/c1-41(2)25-12-14-43(15-13-25)26-18-27(22-49-28-10-8-23(9-11-28)37(47)48)44(20-26)35(45)17-24-16-31(38)33(19-32(24)39)40-36(46)30-21-42(3)34-7-5-4-6-29(30)34/h4-7,16,19,21,23,25-28H,8-15,17-18,20,22H2,1-3H3,(H,40,46)(H,47,48)/t23?,26-,27-,28?/m0/s1
InChIKeyJSIFSHXWFYGKHR-SUSYQJQBSA-N
XLogP5.42
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.26
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(dimethylamino)piperidin-1-yl]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,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(dimethylamino)piperidin-1-yl]pyrrolidin-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-[4-(dimethylamino)piperidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (CID 24748540) is 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(dimethylamino)piperidin-1-yl]pyrrolidin-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-[4-(dimethylamino)piperidin-1-yl]pyrrolidin-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-[4-(dimethylamino)piperidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is CN(C)C1CCN([C@H]2C[C@@H](COC3CCC(C(=O)O)CC3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4cn(C)c5ccccc45)cc3F)C2)CC1.
What is the InChIKey of 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(dimethylamino)piperidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The InChIKey is JSIFSHXWFYGKHR-SUSYQJQBSA-N. The full InChI is InChI=1S/C37H47ClFN5O5/c1-41(2)25-12-14-43(15-13-25)26-18-27(22-49-28-10-8-23(9-11-28)37(47)48)44(20-26)35(45)17-24-16-31(38)33(19-32(24)39)40-36(46)30-21-42(3)34-7-5-4-6-29(30)34/h4-7,16,19,21,23,25-28H,8-15,17-18,20,22H2,1-3H3,(H,40,46)(H,47,48)/t23?,26-,27-,28?/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-[4-(dimethylamino)piperidin-1-yl]pyrrolidin-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-[4-(dimethylamino)piperidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid has a molecular weight of 696.26 g/mol, XLogP of 5.42, 10 rotatable bonds, 2 hydrogen bond donors, and 7 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-[4-(dimethylamino)piperidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 24748540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).