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

C35H40ClF4N5O5 — CID 24748135

IUPAC4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1cc(F)c(CC(=O)N2C[C@@H](N3CCN(CC(F)(F)F)CC3)C[C@H]2COC2CCC(C(=O)O)CC2)cc1Cl)c1c[nH]c2ccccc12
InChIInChI=1S/C35H40ClF4N5O5/c36-28-13-22(29(37)16-31(28)42-33(47)27-17-41-30-4-2-1-3-26(27)30)14-32(46)45-18-23(44-11-9-43(10-12-44)20-35(38,39)40)15-24(45)19-50-25-7-5-21(6-8-25)34(48)49/h1-4,13,16-17,21,23-25,41H,5-12,14-15,18-20H2,(H,42,47)(H,48,49)/t21?,23-,24-,25?/m0/s1
InChIKeyGTAMBMXYJHXQHC-LWXYIGGYSA-N
MW722.18 g/mol
LogP5.56
Rot. Bonds10

About 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-(1H-indole-3-carbonylamino)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-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (PubChem CID 24748135) has the molecular formula C35H40ClF4N5O5 and a molecular weight of 722.18 g/mol. Its IUPAC name is 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-(1H-indole-3-carbonylamino)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-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
PubChem CID24748135
Molecular FormulaC35H40ClF4N5O5
Molecular Weight722.18 g/mol
Exact Mass721.27
IUPAC Name4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1cc(F)c(CC(=O)N2C[C@@H](N3CCN(CC(F)(F)F)CC3)C[C@H]2COC2CCC(C(=O)O)CC2)cc1Cl)c1c[nH]c2ccccc12
InChIInChI=1S/C35H40ClF4N5O5/c36-28-13-22(29(37)16-31(28)42-33(47)27-17-41-30-4-2-1-3-26(27)30)14-32(46)45-18-23(44-11-9-43(10-12-44)20-35(38,39)40)15-24(45)19-50-25-7-5-21(6-8-25)34(48)49/h1-4,13,16-17,21,23-25,41H,5-12,14-15,18-20H2,(H,42,47)(H,48,49)/t21?,23-,24-,25?/m0/s1
InChIKeyGTAMBMXYJHXQHC-LWXYIGGYSA-N
XLogP5.56
TPSA118.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.18
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-(1H-indole-3-carbonylamino)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-(1H-indole-3-carbonylamino)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-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (CID 24748135) is 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-(1H-indole-3-carbonylamino)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-(1H-indole-3-carbonylamino)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-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is O=C(Nc1cc(F)c(CC(=O)N2C[C@@H](N3CCN(CC(F)(F)F)CC3)C[C@H]2COC2CCC(C(=O)O)CC2)cc1Cl)c1c[nH]c2ccccc12.
What is the InChIKey of 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The InChIKey is GTAMBMXYJHXQHC-LWXYIGGYSA-N. The full InChI is InChI=1S/C35H40ClF4N5O5/c36-28-13-22(29(37)16-31(28)42-33(47)27-17-41-30-4-2-1-3-26(27)30)14-32(46)45-18-23(44-11-9-43(10-12-44)20-35(38,39)40)15-24(45)19-50-25-7-5-21(6-8-25)34(48)49/h1-4,13,16-17,21,23-25,41H,5-12,14-15,18-20H2,(H,42,47)(H,48,49)/t21?,23-,24-,25?/m0/s1.
What are the key properties of 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-(1H-indole-3-carbonylamino)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-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid has a molecular weight of 722.18 g/mol, XLogP of 5.56, 10 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-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 24748135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).