[6-chloro-3-(2-cyclopropyloxy-6-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite

C16H11ClF2N2OS — CID 163251012

IUPAC[6-chloro-3-(2-cyclopropyloxy-6-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite
SMILESFSn1cc(-c2c(F)cccc2OC2CC2)c2ccc(Cl)nc21
InChIInChI=1S/C16H11ClF2N2OS/c17-14-7-6-10-11(8-21(23-19)16(10)20-14)15-12(18)2-1-3-13(15)22-9-4-5-9/h1-3,6-9H,4-5H2
InChIKeyZKEMVRKBHLJMPD-UHFFFAOYSA-N
MW352.79 g/mol
LogP5.42
Rot. Bonds4

About [6-chloro-3-(2-cyclopropyloxy-6-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite

[6-chloro-3-(2-cyclopropyloxy-6-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite (PubChem CID 163251012) has the molecular formula C16H11ClF2N2OS and a molecular weight of 352.79 g/mol. Its IUPAC name is [6-chloro-3-(2-cyclopropyloxy-6-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite.

Molecular Properties

Compound Name[6-chloro-3-(2-cyclopropyloxy-6-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite
PubChem CID163251012
Molecular FormulaC16H11ClF2N2OS
Molecular Weight352.79 g/mol
Exact Mass352.02
IUPAC Name[6-chloro-3-(2-cyclopropyloxy-6-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite
SMILESFSn1cc(-c2c(F)cccc2OC2CC2)c2ccc(Cl)nc21
InChIInChI=1S/C16H11ClF2N2OS/c17-14-7-6-10-11(8-21(23-19)16(10)20-14)15-12(18)2-1-3-13(15)22-9-4-5-9/h1-3,6-9H,4-5H2
InChIKeyZKEMVRKBHLJMPD-UHFFFAOYSA-N
XLogP5.42
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.79
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[6-chloro-3-(5-fluoro-2,4-dimethoxy-3-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite
CID 163251086
N-[3-(2-cyclopropyloxy-6-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide
CID 170688462
[6-chloro-3-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-6-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite
CID 163251710
4-(2-chloro-3-fluorophenoxy)piperidine
CID 154662449
tert-butyl 3-[[[3-(2,6-dimethoxyphenyl)-1-fluorosulfanylpyrrolo[2,3-b]pyridin-6-yl]carbamoylamino]methyl]-3-fluoroazetidine-1-carboxylate
CID 163251501
1-chloro-2-cyclopentyloxy-3-fluorobenzene
CID 130057769
4-chloro-2-cyclopropyloxy-3-[5-(2,6-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 171547918
(6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl)-[4-(2-fluorophenoxy)piperidin-1-yl]methanone
CID 46969368
4-[2-(2-chloro-6-fluorophenoxy)-6-fluorophenoxy]piperidine
CID 53322027
3-(3-fluoro-2-methylphenoxy)cyclobutan-1-amine
CID 67812957
1-cyclopentyloxy-2-fluoro-3-methylbenzene
CID 103942608
4-chloro-1-cyclopentyloxy-2-fluorobenzene
CID 130163329

Frequently Asked Questions

What is the IUPAC name of [6-chloro-3-(2-cyclopropyloxy-6-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite?
The IUPAC name of [6-chloro-3-(2-cyclopropyloxy-6-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite (CID 163251012) is [6-chloro-3-(2-cyclopropyloxy-6-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite.
What is the SMILES notation for [6-chloro-3-(2-cyclopropyloxy-6-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite?
The canonical SMILES for [6-chloro-3-(2-cyclopropyloxy-6-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite is FSn1cc(-c2c(F)cccc2OC2CC2)c2ccc(Cl)nc21.
What is the InChIKey of [6-chloro-3-(2-cyclopropyloxy-6-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite?
The InChIKey is ZKEMVRKBHLJMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF2N2OS/c17-14-7-6-10-11(8-21(23-19)16(10)20-14)15-12(18)2-1-3-13(15)22-9-4-5-9/h1-3,6-9H,4-5H2.
What are the key properties of [6-chloro-3-(2-cyclopropyloxy-6-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite?
[6-chloro-3-(2-cyclopropyloxy-6-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite has a molecular weight of 352.79 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-3-(2-cyclopropyloxy-6-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite is sourced from PubChem (CID 163251012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).