N-[[1-(2,2-dimethylpropyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfinamide

C23H25F4N3OS — CID 168956604

IUPACN-[[1-(2,2-dimethylpropyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfinamide
SMILESCC(C)(C)Cn1cc(CNS(=O)C2CC2)c2ccc(-c3ccc(F)cc3C(F)(F)F)nc21
InChIInChI=1S/C23H25F4N3OS/c1-22(2,3)13-30-12-14(11-28-32(31)16-5-6-16)17-8-9-20(29-21(17)30)18-7-4-15(24)10-19(18)23(25,26)27/h4,7-10,12,16,28H,5-6,11,13H2,1-3H3
InChIKeyGIIDMIDBLMJTRG-UHFFFAOYSA-N
MW467.53 g/mol
LogP5.82
Rot. Bonds6

About N-[[1-(2,2-dimethylpropyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfinamide

N-[[1-(2,2-dimethylpropyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfinamide (PubChem CID 168956604) has the molecular formula C23H25F4N3OS and a molecular weight of 467.53 g/mol. Its IUPAC name is N-[[1-(2,2-dimethylpropyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfinamide.

Molecular Properties

Compound NameN-[[1-(2,2-dimethylpropyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfinamide
PubChem CID168956604
Molecular FormulaC23H25F4N3OS
Molecular Weight467.53 g/mol
Exact Mass467.17
IUPAC NameN-[[1-(2,2-dimethylpropyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfinamide
SMILESCC(C)(C)Cn1cc(CNS(=O)C2CC2)c2ccc(-c3ccc(F)cc3C(F)(F)F)nc21
InChIInChI=1S/C23H25F4N3OS/c1-22(2,3)13-30-12-14(11-28-32(31)16-5-6-16)17-8-9-20(29-21(17)30)18-7-4-15(24)10-19(18)23(25,26)27/h4,7-10,12,16,28H,5-6,11,13H2,1-3H3
InChIKeyGIIDMIDBLMJTRG-UHFFFAOYSA-N
XLogP5.82
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.53
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(2,2-dimethylpropyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methanamine
CID 168956952
N-[[1-(2,2-dimethylpropyl)-5-fluoro-6-[3-(trifluoromethyl)-2-pyridinyl]indol-3-yl]methyl]cyclopropanesulfinamide
CID 168956591
N-[[6-(3-chloro-5-fluoro-2-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]methyl]cyclopropanesulfinamide
CID 168957014
N-[[1-[2-(chloromethyl)-3-hydroxy-2-methylpropyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methyl]cyclopropanesulfinamide
CID 166911539
N-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide
CID 166911156
N-[2-[5-[2,4-bis(trifluoromethyl)phenyl]-3-(2,2-dimethylpropyl)indol-1-yl]ethyl]cyclopropanesulfinamide
CID 166910872
N-[1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[4-fluoro-2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]cyclopropanesulfonamide
CID 169304884
N-cyclopropylsulfanyl-1-[1-(2,2-dimethylpropyl)-6-pyridin-4-yl-5-(trifluoromethyl)indol-3-yl]methanamine
CID 166911576
N-[[1-cyclobutyl-5-fluoro-6-[5-methyl-2-(trifluoromethyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfinamide
CID 168956820
6-[2-cyano-6-(trifluoromethyl)phenyl]-1-(2,2-dimethylpropyl)-3-[(dimethylsulfinamoylamino)methyl]indole;1,1-difluoroethane
CID 168956748
N-[[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]indol-3-yl]methyl]cyclopropanesulfonamide
CID 168956789
2-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methylpyridine
CID 178100947

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,2-dimethylpropyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfinamide?
The IUPAC name of N-[[1-(2,2-dimethylpropyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfinamide (CID 168956604) is N-[[1-(2,2-dimethylpropyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfinamide.
What is the SMILES notation for N-[[1-(2,2-dimethylpropyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfinamide?
The canonical SMILES for N-[[1-(2,2-dimethylpropyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfinamide is CC(C)(C)Cn1cc(CNS(=O)C2CC2)c2ccc(-c3ccc(F)cc3C(F)(F)F)nc21.
What is the InChIKey of N-[[1-(2,2-dimethylpropyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfinamide?
The InChIKey is GIIDMIDBLMJTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F4N3OS/c1-22(2,3)13-30-12-14(11-28-32(31)16-5-6-16)17-8-9-20(29-21(17)30)18-7-4-15(24)10-19(18)23(25,26)27/h4,7-10,12,16,28H,5-6,11,13H2,1-3H3.
What are the key properties of N-[[1-(2,2-dimethylpropyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfinamide?
N-[[1-(2,2-dimethylpropyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfinamide has a molecular weight of 467.53 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,2-dimethylpropyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfinamide is sourced from PubChem (CID 168956604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).