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

C21H16F2N2OS — CID 146342625

IUPAC3-(3,5-difluoro-2-methoxyphenyl)-5-(3-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3cccc(SC)c3)cc12
InChIInChI=1S/C21H16F2N2OS/c1-26-20-16(8-14(22)9-19(20)23)18-11-25-21-17(18)7-13(10-24-21)12-4-3-5-15(6-12)27-2/h3-11H,1-2H3,(H,24,25)
InChIKeyGKMOTXZCZZOVOH-UHFFFAOYSA-N
MW382.44 g/mol
LogP5.91
Rot. Bonds4

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

3-(3,5-difluoro-2-methoxyphenyl)-5-(3-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 146342625) has the molecular formula C21H16F2N2OS and a molecular weight of 382.44 g/mol. Its IUPAC name is 3-(3,5-difluoro-2-methoxyphenyl)-5-(3-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(3,5-difluoro-2-methoxyphenyl)-5-(3-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID146342625
Molecular FormulaC21H16F2N2OS
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Name3-(3,5-difluoro-2-methoxyphenyl)-5-(3-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3cccc(SC)c3)cc12
InChIInChI=1S/C21H16F2N2OS/c1-26-20-16(8-14(22)9-19(20)23)18-11-25-21-17(18)7-13(10-24-21)12-4-3-5-15(6-12)27-2/h3-11H,1-2H3,(H,24,25)
InChIKeyGKMOTXZCZZOVOH-UHFFFAOYSA-N
XLogP5.91
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.44
LogP ≤ 55.91
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-(3-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(3,5-difluoro-2-methoxyphenyl)-5-(3-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridine (CID 146342625) is 3-(3,5-difluoro-2-methoxyphenyl)-5-(3-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(3,5-difluoro-2-methoxyphenyl)-5-(3-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(3,5-difluoro-2-methoxyphenyl)-5-(3-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridine is COc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3cccc(SC)c3)cc12.
What is the InChIKey of 3-(3,5-difluoro-2-methoxyphenyl)-5-(3-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is GKMOTXZCZZOVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N2OS/c1-26-20-16(8-14(22)9-19(20)23)18-11-25-21-17(18)7-13(10-24-21)12-4-3-5-15(6-12)27-2/h3-11H,1-2H3,(H,24,25).
What are the key properties of 3-(3,5-difluoro-2-methoxyphenyl)-5-(3-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridine?
3-(3,5-difluoro-2-methoxyphenyl)-5-(3-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 382.44 g/mol, XLogP of 5.91, 4 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-(3-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 146342625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).