[3-(2,6-dimethoxyphenyl)-6-[(2-fluorocyclopropanecarbonyl)amino]pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite;methanol;molecular hydrogen

C20H23F2N3O4S — CID 163250781

IUPAC[3-(2,6-dimethoxyphenyl)-6-[(2-fluorocyclopropanecarbonyl)amino]pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite;methanol;molecular hydrogen
SMILESCO.COc1cccc(OC)c1-c1cn(SF)c2nc(NC(=O)C3CC3F)ccc12.[H][H]
InChIInChI=1S/C19H17F2N3O3S.CH4O.H2/c1-26-14-4-3-5-15(27-2)17(14)12-9-24(28-21)18-10(12)6-7-16(22-18)23-19(25)11-8-13(11)20;1-2;/h3-7,9,11,13H,8H2,1-2H3,(H,22,23,25);2H,1H3;1H
InChIKeyLWNWZGOYYSLKQY-UHFFFAOYSA-N
MW439.48 g/mol
LogP4.25
Rot. Bonds6

About [3-(2,6-dimethoxyphenyl)-6-[(2-fluorocyclopropanecarbonyl)amino]pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite;methanol;molecular hydrogen

[3-(2,6-dimethoxyphenyl)-6-[(2-fluorocyclopropanecarbonyl)amino]pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite;methanol;molecular hydrogen (PubChem CID 163250781) has the molecular formula C20H23F2N3O4S and a molecular weight of 439.48 g/mol. Its IUPAC name is [3-(2,6-dimethoxyphenyl)-6-[(2-fluorocyclopropanecarbonyl)amino]pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite;methanol;molecular hydrogen.

Molecular Properties

Compound Name[3-(2,6-dimethoxyphenyl)-6-[(2-fluorocyclopropanecarbonyl)amino]pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite;methanol;molecular hydrogen
PubChem CID163250781
Molecular FormulaC20H23F2N3O4S
Molecular Weight439.48 g/mol
Exact Mass439.14
IUPAC Name[3-(2,6-dimethoxyphenyl)-6-[(2-fluorocyclopropanecarbonyl)amino]pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite;methanol;molecular hydrogen
SMILESCO.COc1cccc(OC)c1-c1cn(SF)c2nc(NC(=O)C3CC3F)ccc12.[H][H]
InChIInChI=1S/C19H17F2N3O3S.CH4O.H2/c1-26-14-4-3-5-15(27-2)17(14)12-9-24(28-21)18-10(12)6-7-16(22-18)23-19(25)11-8-13(11)20;1-2;/h3-7,9,11,13H,8H2,1-2H3,(H,22,23,25);2H,1H3;1H
InChIKeyLWNWZGOYYSLKQY-UHFFFAOYSA-N
XLogP4.25
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(2,6-dimethoxyphenyl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methylcarbamoylamino]pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite
CID 163251287
tert-butyl 3-[[[3-(2,6-dimethoxyphenyl)-1-fluorosulfanylpyrrolo[2,3-b]pyridin-6-yl]carbamoylamino]methyl]-3-fluoroazetidine-1-carboxylate
CID 163251501
cis-(1R,2R)-2-fluoro-N-[3-(2-fluoro-6-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide
CID 163251897
cis-(1R,2R)-2-fluoro-N-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide
CID 163252137
N-[3-(2-cyclopropyloxy-6-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide
CID 170688462
N-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-3-(hydroxymethyl)cyclopropane-1-carboxamide
CID 174055627
N-[3-(2,6-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-[2-(dimethylamino)ethyl]cyclopropane-1-carboxamide
CID 163251051
cis-(1R,2R)-N-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-[(4-ethylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide
CID 163251962
[3-(4,6-dimethoxy-2-methylpyrimidin-5-yl)-6-[2-(4-ethylpiperazin-1-yl)ethylcarbamoylamino]pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite
CID 163252089
N-[3-(2,6-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide;N,N-dimethylmethanamine
CID 163251016
N-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-5-azaspiro[2.3]hexane-2-carboxamide
CID 163251486
2-fluoro-N-[3-(2-methoxy-4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide;molecular hydrogen
CID 163250823

Frequently Asked Questions

What is the IUPAC name of [3-(2,6-dimethoxyphenyl)-6-[(2-fluorocyclopropanecarbonyl)amino]pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite;methanol;molecular hydrogen?
The IUPAC name of [3-(2,6-dimethoxyphenyl)-6-[(2-fluorocyclopropanecarbonyl)amino]pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite;methanol;molecular hydrogen (CID 163250781) is [3-(2,6-dimethoxyphenyl)-6-[(2-fluorocyclopropanecarbonyl)amino]pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite;methanol;molecular hydrogen.
What is the SMILES notation for [3-(2,6-dimethoxyphenyl)-6-[(2-fluorocyclopropanecarbonyl)amino]pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite;methanol;molecular hydrogen?
The canonical SMILES for [3-(2,6-dimethoxyphenyl)-6-[(2-fluorocyclopropanecarbonyl)amino]pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite;methanol;molecular hydrogen is CO.COc1cccc(OC)c1-c1cn(SF)c2nc(NC(=O)C3CC3F)ccc12.[H][H].
What is the InChIKey of [3-(2,6-dimethoxyphenyl)-6-[(2-fluorocyclopropanecarbonyl)amino]pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite;methanol;molecular hydrogen?
The InChIKey is LWNWZGOYYSLKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O3S.CH4O.H2/c1-26-14-4-3-5-15(27-2)17(14)12-9-24(28-21)18-10(12)6-7-16(22-18)23-19(25)11-8-13(11)20;1-2;/h3-7,9,11,13H,8H2,1-2H3,(H,22,23,25);2H,1H3;1H.
What are the key properties of [3-(2,6-dimethoxyphenyl)-6-[(2-fluorocyclopropanecarbonyl)amino]pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite;methanol;molecular hydrogen?
[3-(2,6-dimethoxyphenyl)-6-[(2-fluorocyclopropanecarbonyl)amino]pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite;methanol;molecular hydrogen has a molecular weight of 439.48 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,6-dimethoxyphenyl)-6-[(2-fluorocyclopropanecarbonyl)amino]pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite;methanol;molecular hydrogen is sourced from PubChem (CID 163250781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).