(4S)-4-[6-(2-cyanophenyl)-1-(2,2-dimethylpropyl)indol-3-yl]-5,5,5-trifluoro-2-methylpentane-2-sulfinamide

C26H30F3N3OS — CID 169304725

IUPAC(4S)-4-[6-(2-cyanophenyl)-1-(2,2-dimethylpropyl)indol-3-yl]-5,5,5-trifluoro-2-methylpentane-2-sulfinamide
SMILESCC(C)(C)Cn1cc([C@H](CC(C)(C)S(N)=O)C(F)(F)F)c2ccc(-c3ccccc3C#N)cc21
InChIInChI=1S/C26H30F3N3OS/c1-24(2,3)16-32-15-21(22(26(27,28)29)13-25(4,5)34(31)33)20-11-10-17(12-23(20)32)19-9-7-6-8-18(19)14-30/h6-12,15,22H,13,16,31H2,1-5H3/t22-,34?/m0/s1
InChIKeyKQRAQVMRYWQHFM-DAXAVGQISA-N
MW489.61 g/mol
LogP6.66
Rot. Bonds6

About (4S)-4-[6-(2-cyanophenyl)-1-(2,2-dimethylpropyl)indol-3-yl]-5,5,5-trifluoro-2-methylpentane-2-sulfinamide

(4S)-4-[6-(2-cyanophenyl)-1-(2,2-dimethylpropyl)indol-3-yl]-5,5,5-trifluoro-2-methylpentane-2-sulfinamide (PubChem CID 169304725) has the molecular formula C26H30F3N3OS and a molecular weight of 489.61 g/mol. Its IUPAC name is (4S)-4-[6-(2-cyanophenyl)-1-(2,2-dimethylpropyl)indol-3-yl]-5,5,5-trifluoro-2-methylpentane-2-sulfinamide.

Molecular Properties

Compound Name(4S)-4-[6-(2-cyanophenyl)-1-(2,2-dimethylpropyl)indol-3-yl]-5,5,5-trifluoro-2-methylpentane-2-sulfinamide
PubChem CID169304725
Molecular FormulaC26H30F3N3OS
Molecular Weight489.61 g/mol
Exact Mass489.21
IUPAC Name(4S)-4-[6-(2-cyanophenyl)-1-(2,2-dimethylpropyl)indol-3-yl]-5,5,5-trifluoro-2-methylpentane-2-sulfinamide
SMILESCC(C)(C)Cn1cc([C@H](CC(C)(C)S(N)=O)C(F)(F)F)c2ccc(-c3ccccc3C#N)cc21
InChIInChI=1S/C26H30F3N3OS/c1-24(2,3)16-32-15-21(22(26(27,28)29)13-25(4,5)34(31)33)20-11-10-17(12-23(20)32)19-9-7-6-8-18(19)14-30/h6-12,15,22H,13,16,31H2,1-5H3/t22-,34?/m0/s1
InChIKeyKQRAQVMRYWQHFM-DAXAVGQISA-N
XLogP6.66
TPSA71.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.61
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4S)-4-[6-(2-cyanophenyl)-1-(2,2-dimethylpropyl)indol-3-yl]-5,5,5-trifluoro-2-methylpentane-2-sulfinamide 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-[(1S)-1-[6-(2-cyanophenyl)-1-(2,2-dimethylpropyl)indol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide
CID 166911205
(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethanamine
CID 169304404
(S)-N-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide
CID 166911102
[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methanamine
CID 168956772
(4R)-5,5,5-trifluoro-4-[1-(2-methylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]pentane-2-sulfinamide
CID 169304919
6-[2-cyano-6-(trifluoromethyl)phenyl]-1-(2,2-dimethylpropyl)-3-[(dimethylsulfinamoylamino)methyl]indole;1,1-difluoroethane
CID 168956748
1-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclobutane-1-sulfonamide
CID 169304554
(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
3-[3-(1-amino-2,2,2-trifluoroethyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-6-yl]pyridine-4-carbonitrile
CID 169304469
N-[1-deuterio-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]cyclopropanesulfonamide
CID 169304900
N-[(1R)-1-[6-(2-cyano-3-pyridinyl)-1-(2,2-dimethylpropyl)indol-3-yl]ethyl]cyclopropanesulfonamide
CID 170345329
N-[[6-[2-cyano-6-(trifluoromethyl)phenyl]-1-(2,2-dimethylpropyl)indol-3-yl]methyl]cyclopropanesulfonamide
CID 170364055

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[6-(2-cyanophenyl)-1-(2,2-dimethylpropyl)indol-3-yl]-5,5,5-trifluoro-2-methylpentane-2-sulfinamide?
The IUPAC name of (4S)-4-[6-(2-cyanophenyl)-1-(2,2-dimethylpropyl)indol-3-yl]-5,5,5-trifluoro-2-methylpentane-2-sulfinamide (CID 169304725) is (4S)-4-[6-(2-cyanophenyl)-1-(2,2-dimethylpropyl)indol-3-yl]-5,5,5-trifluoro-2-methylpentane-2-sulfinamide.
What is the SMILES notation for (4S)-4-[6-(2-cyanophenyl)-1-(2,2-dimethylpropyl)indol-3-yl]-5,5,5-trifluoro-2-methylpentane-2-sulfinamide?
The canonical SMILES for (4S)-4-[6-(2-cyanophenyl)-1-(2,2-dimethylpropyl)indol-3-yl]-5,5,5-trifluoro-2-methylpentane-2-sulfinamide is CC(C)(C)Cn1cc([C@H](CC(C)(C)S(N)=O)C(F)(F)F)c2ccc(-c3ccccc3C#N)cc21.
What is the InChIKey of (4S)-4-[6-(2-cyanophenyl)-1-(2,2-dimethylpropyl)indol-3-yl]-5,5,5-trifluoro-2-methylpentane-2-sulfinamide?
The InChIKey is KQRAQVMRYWQHFM-DAXAVGQISA-N. The full InChI is InChI=1S/C26H30F3N3OS/c1-24(2,3)16-32-15-21(22(26(27,28)29)13-25(4,5)34(31)33)20-11-10-17(12-23(20)32)19-9-7-6-8-18(19)14-30/h6-12,15,22H,13,16,31H2,1-5H3/t22-,34?/m0/s1.
What are the key properties of (4S)-4-[6-(2-cyanophenyl)-1-(2,2-dimethylpropyl)indol-3-yl]-5,5,5-trifluoro-2-methylpentane-2-sulfinamide?
(4S)-4-[6-(2-cyanophenyl)-1-(2,2-dimethylpropyl)indol-3-yl]-5,5,5-trifluoro-2-methylpentane-2-sulfinamide has a molecular weight of 489.61 g/mol, XLogP of 6.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[6-(2-cyanophenyl)-1-(2,2-dimethylpropyl)indol-3-yl]-5,5,5-trifluoro-2-methylpentane-2-sulfinamide is sourced from PubChem (CID 169304725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).