N-cyclobutylsulfanyl-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]methanamine

C24H28F3N3S — CID 168956878

IUPACN-cyclobutylsulfanyl-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]methanamine
SMILESCC(C)(C)Cn1cc(CNSC2CCC2)c2ccc(-c3cccnc3C(F)(F)F)cc21
InChIInChI=1S/C24H28F3N3S/c1-23(2,3)15-30-14-17(13-29-31-18-6-4-7-18)19-10-9-16(12-21(19)30)20-8-5-11-28-22(20)24(25,26)27/h5,8-12,14,18,29H,4,6-7,13,15H2,1-3H3
InChIKeyZCDOSMJZVYHKQU-UHFFFAOYSA-N
MW447.57 g/mol
LogP7.06
Rot. Bonds6

About N-cyclobutylsulfanyl-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]methanamine

N-cyclobutylsulfanyl-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]methanamine (PubChem CID 168956878) has the molecular formula C24H28F3N3S and a molecular weight of 447.57 g/mol. Its IUPAC name is N-cyclobutylsulfanyl-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]methanamine.

Molecular Properties

Compound NameN-cyclobutylsulfanyl-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]methanamine
PubChem CID168956878
Molecular FormulaC24H28F3N3S
Molecular Weight447.57 g/mol
Exact Mass447.20
IUPAC NameN-cyclobutylsulfanyl-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]methanamine
SMILESCC(C)(C)Cn1cc(CNSC2CCC2)c2ccc(-c3cccnc3C(F)(F)F)cc21
InChIInChI=1S/C24H28F3N3S/c1-23(2,3)15-30-14-17(13-29-31-18-6-4-7-18)19-10-9-16(12-21(19)30)20-8-5-11-28-22(20)24(25,26)27/h5,8-12,14,18,29H,4,6-7,13,15H2,1-3H3
InChIKeyZCDOSMJZVYHKQU-UHFFFAOYSA-N
XLogP7.06
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.57
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropylsulfanyl-1-[1-(2,2-dimethylpropyl)-6-pyridin-4-yl-5-(trifluoromethyl)indol-3-yl]methanamine
CID 166911576
2-[3-[(cyclopropylsulfanylamino)methyl]-1-(2,2-dimethylpropyl)-5-fluoroindol-6-yl]pyridine-3-carbonitrile
CID 170040906
N-cyclopropylsulfanyl-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-(1H-pyrazol-5-yl)indol-3-yl]methanamine
CID 166910947
[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methanamine
CID 168956772
1-(2,2-dimethylpropyl)-3-[(dimethylsulfamoylamino)methyl]-5-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]indole
CID 168956766
3-[3-[(cyclopropylsulfanylamino)methyl]-1-(2,2-dimethylpropyl)-5-fluoroindol-6-yl]-4-(difluoromethyl)pyridine-2-carbonitrile
CID 168956888
N-[[1-(2,2-dimethylpropyl)-5-fluoro-6-[3-(trifluoromethyl)-2-pyridinyl]indol-3-yl]methyl]cyclopropanesulfinamide
CID 168956591
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
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-[5-fluoro-2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]methyl]cyclobutanesulfonamide
CID 168956980
1-[6-(3-cyclopropyl-2-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-N-cyclopropylsulfanylethanamine
CID 168956944
N-[(1R)-1-[6-(2-cyano-3-pyridinyl)-1-(2,2-dimethylpropyl)indol-3-yl]ethyl]cyclopropanesulfonamide
CID 170345329

Frequently Asked Questions

What is the IUPAC name of N-cyclobutylsulfanyl-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]methanamine?
The IUPAC name of N-cyclobutylsulfanyl-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]methanamine (CID 168956878) is N-cyclobutylsulfanyl-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]methanamine.
What is the SMILES notation for N-cyclobutylsulfanyl-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]methanamine?
The canonical SMILES for N-cyclobutylsulfanyl-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]methanamine is CC(C)(C)Cn1cc(CNSC2CCC2)c2ccc(-c3cccnc3C(F)(F)F)cc21.
What is the InChIKey of N-cyclobutylsulfanyl-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]methanamine?
The InChIKey is ZCDOSMJZVYHKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3S/c1-23(2,3)15-30-14-17(13-29-31-18-6-4-7-18)19-10-9-16(12-21(19)30)20-8-5-11-28-22(20)24(25,26)27/h5,8-12,14,18,29H,4,6-7,13,15H2,1-3H3.
What are the key properties of N-cyclobutylsulfanyl-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]methanamine?
N-cyclobutylsulfanyl-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]methanamine has a molecular weight of 447.57 g/mol, XLogP of 7.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutylsulfanyl-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]methanamine is sourced from PubChem (CID 168956878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).