3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine

C31H27F2N3O5S2 — CID 90226150

IUPAC3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine
SMILESCOc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cccc(S(=O)(=O)N4CCCC4)c3)cc12
InChIInChI=1S/C31H27F2N3O5S2/c1-20-8-10-24(11-9-20)43(39,40)36-19-28(26-16-23(32)17-29(33)30(26)41-2)27-15-22(18-34-31(27)36)21-6-5-7-25(14-21)42(37,38)35-12-3-4-13-35/h5-11,14-19H,3-4,12-13H2,1-2H3
InChIKeyMQVLADFXFSFWTK-UHFFFAOYSA-N
MW623.70 g/mol
LogP5.99
Rot. Bonds7

About 3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine

3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine (PubChem CID 90226150) has the molecular formula C31H27F2N3O5S2 and a molecular weight of 623.70 g/mol. Its IUPAC name is 3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine
PubChem CID90226150
Molecular FormulaC31H27F2N3O5S2
Molecular Weight623.70 g/mol
Exact Mass623.14
IUPAC Name3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine
SMILESCOc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cccc(S(=O)(=O)N4CCCC4)c3)cc12
InChIInChI=1S/C31H27F2N3O5S2/c1-20-8-10-24(11-9-20)43(39,40)36-19-28(26-16-23(32)17-29(33)30(26)41-2)27-15-22(18-34-31(27)36)21-6-5-7-25(14-21)42(37,38)35-12-3-4-13-35/h5-11,14-19H,3-4,12-13H2,1-2H3
InChIKeyMQVLADFXFSFWTK-UHFFFAOYSA-N
XLogP5.99
TPSA98.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.70
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine (CID 90226150) is 3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine is COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cccc(S(=O)(=O)N4CCCC4)c3)cc12.
What is the InChIKey of 3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine?
The InChIKey is MQVLADFXFSFWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F2N3O5S2/c1-20-8-10-24(11-9-20)43(39,40)36-19-28(26-16-23(32)17-29(33)30(26)41-2)27-15-22(18-34-31(27)36)21-6-5-7-25(14-21)42(37,38)35-12-3-4-13-35/h5-11,14-19H,3-4,12-13H2,1-2H3.
What are the key properties of 3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine?
3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine has a molecular weight of 623.70 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90226150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).