1-(2,2-dimethylpropyl)-3-[(dimethylsulfamoylamino)methyl]-5-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]indole

C22H26F4N4O2S — CID 168956766

IUPAC1-(2,2-dimethylpropyl)-3-[(dimethylsulfamoylamino)methyl]-5-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]indole
SMILESCN(C)S(=O)(=O)NCc1cn(CC(C)(C)C)c2cc(-c3cccnc3C(F)(F)F)c(F)cc12
InChIInChI=1S/C22H26F4N4O2S/c1-21(2,3)13-30-12-14(11-28-33(31,32)29(4)5)16-9-18(23)17(10-19(16)30)15-7-6-8-27-20(15)22(24,25)26/h6-10,12,28H,11,13H2,1-5H3
InChIKeyUFJKMVXNIXIGMM-UHFFFAOYSA-N
MW486.54 g/mol
LogP4.80
Rot. Bonds6

About 1-(2,2-dimethylpropyl)-3-[(dimethylsulfamoylamino)methyl]-5-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]indole

1-(2,2-dimethylpropyl)-3-[(dimethylsulfamoylamino)methyl]-5-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]indole (PubChem CID 168956766) has the molecular formula C22H26F4N4O2S and a molecular weight of 486.54 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-3-[(dimethylsulfamoylamino)methyl]-5-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]indole.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-3-[(dimethylsulfamoylamino)methyl]-5-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]indole
PubChem CID168956766
Molecular FormulaC22H26F4N4O2S
Molecular Weight486.54 g/mol
Exact Mass486.17
IUPAC Name1-(2,2-dimethylpropyl)-3-[(dimethylsulfamoylamino)methyl]-5-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]indole
SMILESCN(C)S(=O)(=O)NCc1cn(CC(C)(C)C)c2cc(-c3cccnc3C(F)(F)F)c(F)cc12
InChIInChI=1S/C22H26F4N4O2S/c1-21(2,3)13-30-12-14(11-28-33(31,32)29(4)5)16-9-18(23)17(10-19(16)30)15-7-6-8-27-20(15)22(24,25)26/h6-10,12,28H,11,13H2,1-5H3
InChIKeyUFJKMVXNIXIGMM-UHFFFAOYSA-N
XLogP4.80
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 1-(2,2-dimethylpropyl)-3-[(dimethylsulfamoylamino)methyl]-5-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]indole 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

(4S)-4-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]-5,5-difluoro-2-methylpentane-2-sulfinamide
CID 169304751
N-[[1-(2,2-dimethylpropyl)-5-fluoro-6-[5-fluoro-2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]methyl]cyclobutanesulfonamide
CID 168956980
tert-butyl-[[1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]-2,2,2-trifluoroethyl]amino]-oxidosulfanium
CID 174059922
N-[[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]indol-3-yl]methyl]cyclopropanesulfonamide
CID 168956789
N-[[1-(2,2-dimethylpropyl)-5-fluoro-6-[3-(trifluoromethyl)-2-pyridinyl]indol-3-yl]methyl]cyclopropanesulfinamide
CID 168956591
N-cyclobutylsulfanyl-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]methanamine
CID 168956878
N-[[5-fluoro-1-(3-methoxy-2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methyl]cyclopropanesulfonamide
CID 166912093
N-[[6-[2-cyano-4-(trifluoromethyl)-3-pyridinyl]-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]methyl]cyclopropanesulfonamide;N-[[6-[3-(difluoromethyl)-2-pyridinyl]-1-(2,2-dimethylbutyl)indol-3-yl]methyl]cyclopropanesulfonamide
CID 168956874
2-[3-[(cyclopropylsulfanylamino)methyl]-1-(2,2-dimethylpropyl)-5-fluoroindol-6-yl]pyridine-3-carbonitrile
CID 170040906
N-[1-[6-(2-cyano-3-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-2,2,2-trifluoroethyl]cyclobutanesulfonamide
CID 169304510
[1-(2,2-dimethylpropyl)-5-fluoro-6-(2-methylphenyl)indol-3-yl]methanamine
CID 168956776
N-cyclopropylsulfanyl-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-(1H-pyrazol-5-yl)indol-3-yl]methanamine
CID 166910947

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-3-[(dimethylsulfamoylamino)methyl]-5-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]indole?
The IUPAC name of 1-(2,2-dimethylpropyl)-3-[(dimethylsulfamoylamino)methyl]-5-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]indole (CID 168956766) is 1-(2,2-dimethylpropyl)-3-[(dimethylsulfamoylamino)methyl]-5-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]indole.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-3-[(dimethylsulfamoylamino)methyl]-5-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]indole?
The canonical SMILES for 1-(2,2-dimethylpropyl)-3-[(dimethylsulfamoylamino)methyl]-5-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]indole is CN(C)S(=O)(=O)NCc1cn(CC(C)(C)C)c2cc(-c3cccnc3C(F)(F)F)c(F)cc12.
What is the InChIKey of 1-(2,2-dimethylpropyl)-3-[(dimethylsulfamoylamino)methyl]-5-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]indole?
The InChIKey is UFJKMVXNIXIGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F4N4O2S/c1-21(2,3)13-30-12-14(11-28-33(31,32)29(4)5)16-9-18(23)17(10-19(16)30)15-7-6-8-27-20(15)22(24,25)26/h6-10,12,28H,11,13H2,1-5H3.
What are the key properties of 1-(2,2-dimethylpropyl)-3-[(dimethylsulfamoylamino)methyl]-5-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]indole?
1-(2,2-dimethylpropyl)-3-[(dimethylsulfamoylamino)methyl]-5-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]indole has a molecular weight of 486.54 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-3-[(dimethylsulfamoylamino)methyl]-5-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]indole is sourced from PubChem (CID 168956766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).