3-(3,5-difluoro-2-methoxyphenyl)-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine

C18H12F2N2OS — CID 90221202

IUPAC3-(3,5-difluoro-2-methoxyphenyl)-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3ccsc3)cc12
InChIInChI=1S/C18H12F2N2OS/c1-23-17-13(5-12(19)6-16(17)20)15-8-22-18-14(15)4-11(7-21-18)10-2-3-24-9-10/h2-9H,1H3,(H,21,22)
InChIKeyDFWSFLIGQVMVMS-UHFFFAOYSA-N
MW342.37 g/mol
LogP5.25
Rot. Bonds3

About 3-(3,5-difluoro-2-methoxyphenyl)-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine

3-(3,5-difluoro-2-methoxyphenyl)-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90221202) has the molecular formula C18H12F2N2OS and a molecular weight of 342.37 g/mol. Its IUPAC name is 3-(3,5-difluoro-2-methoxyphenyl)-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(3,5-difluoro-2-methoxyphenyl)-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine
PubChem CID90221202
Molecular FormulaC18H12F2N2OS
Molecular Weight342.37 g/mol
Exact Mass342.06
IUPAC Name3-(3,5-difluoro-2-methoxyphenyl)-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3ccsc3)cc12
InChIInChI=1S/C18H12F2N2OS/c1-23-17-13(5-12(19)6-16(17)20)15-8-22-18-14(15)4-11(7-21-18)10-2-3-24-9-10/h2-9H,1H3,(H,21,22)
InChIKeyDFWSFLIGQVMVMS-UHFFFAOYSA-N
XLogP5.25
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.37
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluoro-2-methoxyphenyl)-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(3,5-difluoro-2-methoxyphenyl)-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine (CID 90221202) is 3-(3,5-difluoro-2-methoxyphenyl)-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(3,5-difluoro-2-methoxyphenyl)-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(3,5-difluoro-2-methoxyphenyl)-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine is COc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3ccsc3)cc12.
What is the InChIKey of 3-(3,5-difluoro-2-methoxyphenyl)-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is DFWSFLIGQVMVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N2OS/c1-23-17-13(5-12(19)6-16(17)20)15-8-22-18-14(15)4-11(7-21-18)10-2-3-24-9-10/h2-9H,1H3,(H,21,22).
What are the key properties of 3-(3,5-difluoro-2-methoxyphenyl)-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine?
3-(3,5-difluoro-2-methoxyphenyl)-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 342.37 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluoro-2-methoxyphenyl)-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90221202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).