[3-[[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]carbamoyl]-9-ethyl-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate

C38H41F3N6O9S — CID 118539841

IUPAC[3-[[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]carbamoyl]-9-ethyl-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate
SMILESCCOc1ncccc1C1(NC(=O)N2CCC3(CCN(CC)CC3)C(OC(=O)C(F)(F)F)C2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2ccc(C#N)cc21
InChIInChI=1S/C38H41F3N6O9S/c1-5-45-17-13-36(14-18-45)15-19-46(23-31(36)56-34(49)38(39,40)41)35(50)44-37(26-8-7-16-43-32(26)55-6-2)27-20-24(22-42)9-11-28(27)47(33(37)48)57(51,52)30-12-10-25(53-3)21-29(30)54-4/h7-12,16,20-21,31H,5-6,13-15,17-19,23H2,1-4H3,(H,44,50)
InChIKeyPAILFJFWGYCCLI-UHFFFAOYSA-N
MW814.84 g/mol
LogP4.34
Rot. Bonds10

About [3-[[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]carbamoyl]-9-ethyl-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate

[3-[[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]carbamoyl]-9-ethyl-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate (PubChem CID 118539841) has the molecular formula C38H41F3N6O9S and a molecular weight of 814.84 g/mol. Its IUPAC name is [3-[[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]carbamoyl]-9-ethyl-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-[[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]carbamoyl]-9-ethyl-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate
PubChem CID118539841
Molecular FormulaC38H41F3N6O9S
Molecular Weight814.84 g/mol
Exact Mass814.26
IUPAC Name[3-[[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]carbamoyl]-9-ethyl-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate
SMILESCCOc1ncccc1C1(NC(=O)N2CCC3(CCN(CC)CC3)C(OC(=O)C(F)(F)F)C2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2ccc(C#N)cc21
InChIInChI=1S/C38H41F3N6O9S/c1-5-45-17-13-36(14-18-45)15-19-46(23-31(36)56-34(49)38(39,40)41)35(50)44-37(26-8-7-16-43-32(26)55-6-2)27-20-24(22-42)9-11-28(27)47(33(37)48)57(51,52)30-12-10-25(53-3)21-29(30)54-4/h7-12,16,20-21,31H,5-6,13-15,17-19,23H2,1-4H3,(H,44,50)
InChIKeyPAILFJFWGYCCLI-UHFFFAOYSA-N
XLogP4.34
TPSA180.70 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.84
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze [3-[[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]carbamoyl]-9-ethyl-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-2,7-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid
CID 118514241
N-[(3S)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-3-(4-oxopiperidin-1-yl)azetidine-1-carboxamide
CID 118173733
N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-(1-propylpiperidin-4-yl)piperidine-1-carboxamide
CID 90309649
N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-3-[4-(3-methoxyazetidin-1-yl)piperidin-1-yl]azetidine-1-carboxamide
CID 118175389
N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-3-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)piperidin-1-yl]azetidine-1-carboxamide
CID 118175353
N-[(3R)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-7-piperidin-4-yl-2,7-diazaspiro[3.5]nonane-2-carboxamide
CID 118514164
N-[(3S)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-3-[4-[3-(oxetan-3-yl)azetidin-1-yl]piperidin-1-yl]azetidine-1-carboxamide
CID 118175380
tert-butyl 3-[[1-[[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]carbamoyl]piperidin-4-yl]amino]azetidine-1-carboxylate
CID 90921527
N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-2-(4-ethylpiperazin-1-yl)spiro[3.3]heptane-6-carboxamide
CID 118514144
N-[(3R)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-6-(1-methylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptane-2-carboxamide
CID 118514276
N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-6-(1-methylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptane-2-carboxamide
CID 118514137
phenyl N-[(3S)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]carbamate
CID 140657510

Frequently Asked Questions

What is the IUPAC name of [3-[[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]carbamoyl]-9-ethyl-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-[[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]carbamoyl]-9-ethyl-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate (CID 118539841) is [3-[[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]carbamoyl]-9-ethyl-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-[[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]carbamoyl]-9-ethyl-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-[[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]carbamoyl]-9-ethyl-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate is CCOc1ncccc1C1(NC(=O)N2CCC3(CCN(CC)CC3)C(OC(=O)C(F)(F)F)C2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2ccc(C#N)cc21.
What is the InChIKey of [3-[[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]carbamoyl]-9-ethyl-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate?
The InChIKey is PAILFJFWGYCCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41F3N6O9S/c1-5-45-17-13-36(14-18-45)15-19-46(23-31(36)56-34(49)38(39,40)41)35(50)44-37(26-8-7-16-43-32(26)55-6-2)27-20-24(22-42)9-11-28(27)47(33(37)48)57(51,52)30-12-10-25(53-3)21-29(30)54-4/h7-12,16,20-21,31H,5-6,13-15,17-19,23H2,1-4H3,(H,44,50).
What are the key properties of [3-[[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]carbamoyl]-9-ethyl-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate?
[3-[[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]carbamoyl]-9-ethyl-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate has a molecular weight of 814.84 g/mol, XLogP of 4.34, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]carbamoyl]-9-ethyl-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 118539841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).