[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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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).