3-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-7-methoxy-1-methylpyrrolo[2,3-c]pyridine

C22H18F2N2O4S — CID 90415433

IUPAC3-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-7-methoxy-1-methylpyrrolo[2,3-c]pyridine
SMILESCOc1nccc2c(-c3cc(S(C)(=O)=O)ccc3Oc3ccc(F)cc3F)cn(C)c12
InChIInChI=1S/C22H18F2N2O4S/c1-26-12-17(15-8-9-25-22(29-2)21(15)26)16-11-14(31(3,27)28)5-7-19(16)30-20-6-4-13(23)10-18(20)24/h4-12H,1-3H3
InChIKeyXLUQEOUMWBKFCV-UHFFFAOYSA-N
MW444.46 g/mol
LogP4.72
Rot. Bonds5

About 3-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-7-methoxy-1-methylpyrrolo[2,3-c]pyridine

3-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-7-methoxy-1-methylpyrrolo[2,3-c]pyridine (PubChem CID 90415433) has the molecular formula C22H18F2N2O4S and a molecular weight of 444.46 g/mol. Its IUPAC name is 3-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-7-methoxy-1-methylpyrrolo[2,3-c]pyridine.

Molecular Properties

Compound Name3-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-7-methoxy-1-methylpyrrolo[2,3-c]pyridine
PubChem CID90415433
Molecular FormulaC22H18F2N2O4S
Molecular Weight444.46 g/mol
Exact Mass444.10
IUPAC Name3-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-7-methoxy-1-methylpyrrolo[2,3-c]pyridine
SMILESCOc1nccc2c(-c3cc(S(C)(=O)=O)ccc3Oc3ccc(F)cc3F)cn(C)c12
InChIInChI=1S/C22H18F2N2O4S/c1-26-12-17(15-8-9-25-22(29-2)21(15)26)16-11-14(31(3,27)28)5-7-19(16)30-20-6-4-13(23)10-18(20)24/h4-12H,1-3H3
InChIKeyXLUQEOUMWBKFCV-UHFFFAOYSA-N
XLogP4.72
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-7-methoxy-1-methylpyrrolo[2,3-c]pyridine?
The IUPAC name of 3-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-7-methoxy-1-methylpyrrolo[2,3-c]pyridine (CID 90415433) is 3-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-7-methoxy-1-methylpyrrolo[2,3-c]pyridine.
What is the SMILES notation for 3-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-7-methoxy-1-methylpyrrolo[2,3-c]pyridine?
The canonical SMILES for 3-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-7-methoxy-1-methylpyrrolo[2,3-c]pyridine is COc1nccc2c(-c3cc(S(C)(=O)=O)ccc3Oc3ccc(F)cc3F)cn(C)c12.
What is the InChIKey of 3-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-7-methoxy-1-methylpyrrolo[2,3-c]pyridine?
The InChIKey is XLUQEOUMWBKFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N2O4S/c1-26-12-17(15-8-9-25-22(29-2)21(15)26)16-11-14(31(3,27)28)5-7-19(16)30-20-6-4-13(23)10-18(20)24/h4-12H,1-3H3.
What are the key properties of 3-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-7-methoxy-1-methylpyrrolo[2,3-c]pyridine?
3-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-7-methoxy-1-methylpyrrolo[2,3-c]pyridine has a molecular weight of 444.46 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-7-methoxy-1-methylpyrrolo[2,3-c]pyridine is sourced from PubChem (CID 90415433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).