3-(2,3-difluorophenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine

C26H25BF2N2O4S — CID 59699713

IUPAC3-(2,3-difluorophenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cccc(F)c3F)c3cc(B4OC(C)(C)C(C)(C)O4)cnc32)cc1
InChIInChI=1S/C26H25BF2N2O4S/c1-16-9-11-18(12-10-16)36(32,33)31-15-21(19-7-6-8-22(28)23(19)29)20-13-17(14-30-24(20)31)27-34-25(2,3)26(4,5)35-27/h6-15H,1-5H3
InChIKeyXJZAULQLJSOJQU-UHFFFAOYSA-N
MW510.37 g/mol
LogP4.83
Rot. Bonds4

About 3-(2,3-difluorophenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine

3-(2,3-difluorophenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (PubChem CID 59699713) has the molecular formula C26H25BF2N2O4S and a molecular weight of 510.37 g/mol. Its IUPAC name is 3-(2,3-difluorophenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(2,3-difluorophenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
PubChem CID59699713
Molecular FormulaC26H25BF2N2O4S
Molecular Weight510.37 g/mol
Exact Mass510.16
IUPAC Name3-(2,3-difluorophenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cccc(F)c3F)c3cc(B4OC(C)(C)C(C)(C)O4)cnc32)cc1
InChIInChI=1S/C26H25BF2N2O4S/c1-16-9-11-18(12-10-16)36(32,33)31-15-21(19-7-6-8-22(28)23(19)29)20-13-17(14-30-24(20)31)27-34-25(2,3)26(4,5)35-27/h6-15H,1-5H3
InChIKeyXJZAULQLJSOJQU-UHFFFAOYSA-N
XLogP4.83
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.37
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-difluorophenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(2,3-difluorophenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (CID 59699713) is 3-(2,3-difluorophenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(2,3-difluorophenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(2,3-difluorophenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2cc(-c3cccc(F)c3F)c3cc(B4OC(C)(C)C(C)(C)O4)cnc32)cc1.
What is the InChIKey of 3-(2,3-difluorophenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
The InChIKey is XJZAULQLJSOJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BF2N2O4S/c1-16-9-11-18(12-10-16)36(32,33)31-15-21(19-7-6-8-22(28)23(19)29)20-13-17(14-30-24(20)31)27-34-25(2,3)26(4,5)35-27/h6-15H,1-5H3.
What are the key properties of 3-(2,3-difluorophenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
3-(2,3-difluorophenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 510.37 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-difluorophenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 59699713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).