3-(3,5-difluoro-2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

C26H20F2N2O4S — CID 90226348

IUPAC3-(3,5-difluoro-2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCOc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(C)o3)cc12
InChIInChI=1S/C26H20F2N2O4S/c1-15-4-7-19(8-5-15)35(31,32)30-14-22(20-11-18(27)12-23(28)25(20)33-3)21-10-17(13-29-26(21)30)24-9-6-16(2)34-24/h4-14H,1-3H3
InChIKeyZMOXULVLOOVLAX-UHFFFAOYSA-N
MW494.52 g/mol
LogP6.10
Rot. Bonds5

About 3-(3,5-difluoro-2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

3-(3,5-difluoro-2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (PubChem CID 90226348) has the molecular formula C26H20F2N2O4S and a molecular weight of 494.52 g/mol. Its IUPAC name is 3-(3,5-difluoro-2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(3,5-difluoro-2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
PubChem CID90226348
Molecular FormulaC26H20F2N2O4S
Molecular Weight494.52 g/mol
Exact Mass494.11
IUPAC Name3-(3,5-difluoro-2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCOc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(C)o3)cc12
InChIInChI=1S/C26H20F2N2O4S/c1-15-4-7-19(8-5-15)35(31,32)30-14-22(20-11-18(27)12-23(28)25(20)33-3)21-10-17(13-29-26(21)30)24-9-6-16(2)34-24/h4-14H,1-3H3
InChIKeyZMOXULVLOOVLAX-UHFFFAOYSA-N
XLogP6.10
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.52
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluoro-2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(3,5-difluoro-2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (CID 90226348) is 3-(3,5-difluoro-2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(3,5-difluoro-2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(3,5-difluoro-2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(C)o3)cc12.
What is the InChIKey of 3-(3,5-difluoro-2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The InChIKey is ZMOXULVLOOVLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N2O4S/c1-15-4-7-19(8-5-15)35(31,32)30-14-22(20-11-18(27)12-23(28)25(20)33-3)21-10-17(13-29-26(21)30)24-9-6-16(2)34-24/h4-14H,1-3H3.
What are the key properties of 3-(3,5-difluoro-2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
3-(3,5-difluoro-2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine has a molecular weight of 494.52 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluoro-2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90226348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).