[6-chloro-3-[2-methoxy-6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite

C14H12ClFN4OS — CID 163251580

IUPAC[6-chloro-3-[2-methoxy-6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite
SMILESCNc1ccc(-c2cn(SF)c3nc(Cl)ccc23)c(OC)n1
InChIInChI=1S/C14H12ClFN4OS/c1-17-12-6-4-9(14(19-12)21-2)10-7-20(22-16)13-8(10)3-5-11(15)18-13/h3-7H,1-2H3,(H,17,19)
InChIKeyMLBNQSGXLROLLB-UHFFFAOYSA-N
MW338.80 g/mol
LogP4.18
Rot. Bonds4

About [6-chloro-3-[2-methoxy-6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite

[6-chloro-3-[2-methoxy-6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite (PubChem CID 163251580) has the molecular formula C14H12ClFN4OS and a molecular weight of 338.80 g/mol. Its IUPAC name is [6-chloro-3-[2-methoxy-6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite.

Molecular Properties

Compound Name[6-chloro-3-[2-methoxy-6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite
PubChem CID163251580
Molecular FormulaC14H12ClFN4OS
Molecular Weight338.80 g/mol
Exact Mass338.04
IUPAC Name[6-chloro-3-[2-methoxy-6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite
SMILESCNc1ccc(-c2cn(SF)c3nc(Cl)ccc23)c(OC)n1
InChIInChI=1S/C14H12ClFN4OS/c1-17-12-6-4-9(14(19-12)21-2)10-7-20(22-16)13-8(10)3-5-11(15)18-13/h3-7H,1-2H3,(H,17,19)
InChIKeyMLBNQSGXLROLLB-UHFFFAOYSA-N
XLogP4.18
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.80
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[6-chloro-3-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-6-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite
CID 163251710
[6-chloro-3-(5-fluoro-2,4-dimethoxy-3-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite
CID 163251086
[6-chloro-3-(5,7-dimethoxy-[1,3]thiazolo[4,5-b]pyridin-6-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite
CID 163251877
[6-amino-3-(4,6-dimethoxypyrimidin-5-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite
CID 163250878
[6-chloro-3-(2-cyclopropyloxy-6-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite
CID 163251012
[6-formamido-3-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite
CID 163251152
6-chloro-3-(4-methoxyphenyl)-1-methylpyrrolo[2,3-b]pyridine
CID 170855643
[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
[6-chloro-3-(2-methoxy-4-methyl-3-pyridinyl)pyrazolo[5,4-b]pyridin-1-yl] thiohypofluorite
CID 163251171
[3-(4-cyclobutyloxy-2-methoxy-3-pyridinyl)-6-formamidopyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite;cyclopropylmethanol
CID 163251994
2-[[6-chloro-3-[5-methoxy-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
CID 163250691
tert-butyl 3-[[[3-(2,6-dimethoxyphenyl)-1-fluorosulfanylpyrrolo[2,3-b]pyridin-6-yl]carbamoylamino]methyl]-3-fluoroazetidine-1-carboxylate
CID 163251501

Frequently Asked Questions

What is the IUPAC name of [6-chloro-3-[2-methoxy-6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite?
The IUPAC name of [6-chloro-3-[2-methoxy-6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite (CID 163251580) is [6-chloro-3-[2-methoxy-6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite.
What is the SMILES notation for [6-chloro-3-[2-methoxy-6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite?
The canonical SMILES for [6-chloro-3-[2-methoxy-6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite is CNc1ccc(-c2cn(SF)c3nc(Cl)ccc23)c(OC)n1.
What is the InChIKey of [6-chloro-3-[2-methoxy-6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite?
The InChIKey is MLBNQSGXLROLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN4OS/c1-17-12-6-4-9(14(19-12)21-2)10-7-20(22-16)13-8(10)3-5-11(15)18-13/h3-7H,1-2H3,(H,17,19).
What are the key properties of [6-chloro-3-[2-methoxy-6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite?
[6-chloro-3-[2-methoxy-6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite has a molecular weight of 338.80 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-3-[2-methoxy-6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite is sourced from PubChem (CID 163251580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).