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

C36H42ClF4N5O5 — CID 24748064

IUPAC4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCn1cc(C(=O)Nc2cc(F)c(CC(=O)N3C[C@@H](N4CCN(CC(F)(F)F)CC4)C[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21
InChIInChI=1S/C36H42ClF4N5O5/c1-43-19-28(27-4-2-3-5-32(27)43)34(48)42-31-17-30(38)23(14-29(31)37)15-33(47)46-18-24(45-12-10-44(11-13-45)21-36(39,40)41)16-25(46)20-51-26-8-6-22(7-9-26)35(49)50/h2-5,14,17,19,22,24-26H,6-13,15-16,18,20-21H2,1H3,(H,42,48)(H,49,50)/t22?,24-,25-,26?/m0/s1
InChIKeyCXMPBZCCCBJSFI-YAXNMNFJSA-N
MW736.21 g/mol
LogP5.57
Rot. Bonds10

About 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-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-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (PubChem CID 24748064) has the molecular formula C36H42ClF4N5O5 and a molecular weight of 736.21 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-(2,2,2-trifluoroethyl)piperazin-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-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
PubChem CID24748064
Molecular FormulaC36H42ClF4N5O5
Molecular Weight736.21 g/mol
Exact Mass735.28
IUPAC Name4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCn1cc(C(=O)Nc2cc(F)c(CC(=O)N3C[C@@H](N4CCN(CC(F)(F)F)CC4)C[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21
InChIInChI=1S/C36H42ClF4N5O5/c1-43-19-28(27-4-2-3-5-32(27)43)34(48)42-31-17-30(38)23(14-29(31)37)15-33(47)46-18-24(45-12-10-44(11-13-45)21-36(39,40)41)16-25(46)20-51-26-8-6-22(7-9-26)35(49)50/h2-5,14,17,19,22,24-26H,6-13,15-16,18,20-21H2,1H3,(H,42,48)(H,49,50)/t22?,24-,25-,26?/m0/s1
InChIKeyCXMPBZCCCBJSFI-YAXNMNFJSA-N
XLogP5.57
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.21
LogP ≤ 55.57
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-(2,2,2-trifluoroethyl)piperazin-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-(2,2,2-trifluoroethyl)piperazin-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-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (CID 24748064) is 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-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-(2,2,2-trifluoroethyl)piperazin-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-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is Cn1cc(C(=O)Nc2cc(F)c(CC(=O)N3C[C@@H](N4CCN(CC(F)(F)F)CC4)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-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The InChIKey is CXMPBZCCCBJSFI-YAXNMNFJSA-N. The full InChI is InChI=1S/C36H42ClF4N5O5/c1-43-19-28(27-4-2-3-5-32(27)43)34(48)42-31-17-30(38)23(14-29(31)37)15-33(47)46-18-24(45-12-10-44(11-13-45)21-36(39,40)41)16-25(46)20-51-26-8-6-22(7-9-26)35(49)50/h2-5,14,17,19,22,24-26H,6-13,15-16,18,20-21H2,1H3,(H,42,48)(H,49,50)/t22?,24-,25-,26?/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-(2,2,2-trifluoroethyl)piperazin-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-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid has a molecular weight of 736.21 g/mol, XLogP of 5.57, 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-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 24748064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).