(4S)-4-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]-5,5-difluoro-2-methylpentane-2-sulfinamide

C25H29F6N3OS — CID 169304751

IUPAC(4S)-4-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]-5,5-difluoro-2-methylpentane-2-sulfinamide
SMILESCC(C)(C)Cn1cc([C@H](CC(C)(C)S(N)=O)C(F)F)c2cc(F)c(-c3cccnc3C(F)(F)F)cc21
InChIInChI=1S/C25H29F6N3OS/c1-23(2,3)13-34-12-18(17(22(27)28)11-24(4,5)36(32)35)16-9-19(26)15(10-20(16)34)14-7-6-8-33-21(14)25(29,30)31/h6-10,12,17,22H,11,13,32H2,1-5H3/t17-,36?/m0/s1
InChIKeyCASAEDGFXWGSBV-ZSDANQQFSA-N
MW533.58 g/mol
LogP7.05
Rot. Bonds7

About (4S)-4-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]-5,5-difluoro-2-methylpentane-2-sulfinamide

(4S)-4-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]-5,5-difluoro-2-methylpentane-2-sulfinamide (PubChem CID 169304751) has the molecular formula C25H29F6N3OS and a molecular weight of 533.58 g/mol. Its IUPAC name is (4S)-4-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]-5,5-difluoro-2-methylpentane-2-sulfinamide.

Molecular Properties

Compound Name(4S)-4-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]-5,5-difluoro-2-methylpentane-2-sulfinamide
PubChem CID169304751
Molecular FormulaC25H29F6N3OS
Molecular Weight533.58 g/mol
Exact Mass533.19
IUPAC Name(4S)-4-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]-5,5-difluoro-2-methylpentane-2-sulfinamide
SMILESCC(C)(C)Cn1cc([C@H](CC(C)(C)S(N)=O)C(F)F)c2cc(F)c(-c3cccnc3C(F)(F)F)cc21
InChIInChI=1S/C25H29F6N3OS/c1-23(2,3)13-34-12-18(17(22(27)28)11-24(4,5)36(32)35)16-9-19(26)15(10-20(16)34)14-7-6-8-33-21(14)25(29,30)31/h6-10,12,17,22H,11,13,32H2,1-5H3/t17-,36?/m0/s1
InChIKeyCASAEDGFXWGSBV-ZSDANQQFSA-N
XLogP7.05
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.58
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
1-(2,2-dimethylpropyl)-3-[(dimethylsulfamoylamino)methyl]-5-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]indole
CID 168956766
N-[1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]cyclopropanesulfonamide
CID 169304895
N-[1-[6-(2-cyano-3-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-2,2,2-trifluoroethyl]cyclobutanesulfonamide
CID 169304510
(1S)-2,2,2-trifluoro-1-[5-fluoro-1-(3-methoxy-2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethanamine
CID 166912253
N-[[1-(2,2-dimethylpropyl)-5-fluoro-6-[3-(trifluoromethyl)-2-pyridinyl]indol-3-yl]methyl]cyclopropanesulfinamide
CID 168956591
1-[6-(3-cyclopropyl-2-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-N-cyclopropylsulfanylethanamine
CID 168956944
(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethanamine
CID 169304404
(1S)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-(5,6,7,8-tetrahydronaphthalen-1-yl)indol-3-yl]-2,2,2-trifluoroethanamine
CID 169304583
[1-(2,2-dimethylpropyl)-5-fluoro-6-(2-methylphenyl)indol-3-yl]methanamine
CID 168956776
(S)-N-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide
CID 166911102
3-[3-(1-amino-2,2,2-trifluoroethyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-6-yl]pyridine-4-carbonitrile
CID 169304469

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]-5,5-difluoro-2-methylpentane-2-sulfinamide?
The IUPAC name of (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) is (4S)-4-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]-5,5-difluoro-2-methylpentane-2-sulfinamide.
What is the SMILES notation for (4S)-4-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]-5,5-difluoro-2-methylpentane-2-sulfinamide?
The canonical SMILES for (4S)-4-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]-5,5-difluoro-2-methylpentane-2-sulfinamide is CC(C)(C)Cn1cc([C@H](CC(C)(C)S(N)=O)C(F)F)c2cc(F)c(-c3cccnc3C(F)(F)F)cc21.
What is the InChIKey of (4S)-4-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]-5,5-difluoro-2-methylpentane-2-sulfinamide?
The InChIKey is CASAEDGFXWGSBV-ZSDANQQFSA-N. The full InChI is InChI=1S/C25H29F6N3OS/c1-23(2,3)13-34-12-18(17(22(27)28)11-24(4,5)36(32)35)16-9-19(26)15(10-20(16)34)14-7-6-8-33-21(14)25(29,30)31/h6-10,12,17,22H,11,13,32H2,1-5H3/t17-,36?/m0/s1.
What are the key properties of (4S)-4-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]-5,5-difluoro-2-methylpentane-2-sulfinamide?
(4S)-4-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]-5,5-difluoro-2-methylpentane-2-sulfinamide has a molecular weight of 533.58 g/mol, XLogP of 7.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]-5,5-difluoro-2-methylpentane-2-sulfinamide is sourced from PubChem (CID 169304751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).