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

C27H25BF2N2O6S — CID 90226392

IUPAC3-(2,2-difluoro-1,3-benzodioxol-5-yl)-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(-c3ccc4c(c3)OC(F)(F)O4)c3cc(B4OC(C)(C)C(C)(C)O4)cnc32)cc1
InChIInChI=1S/C27H25BF2N2O6S/c1-16-6-9-19(10-7-16)39(33,34)32-15-21(17-8-11-22-23(12-17)36-27(29,30)35-22)20-13-18(14-31-24(20)32)28-37-25(2,3)26(4,5)38-28/h6-15H,1-5H3
InChIKeyDEYUZYMJNAVQGW-UHFFFAOYSA-N
MW554.38 g/mol
LogP4.87
Rot. Bonds4

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

3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (PubChem CID 90226392) has the molecular formula C27H25BF2N2O6S and a molecular weight of 554.38 g/mol. Its IUPAC name is 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-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-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
PubChem CID90226392
Molecular FormulaC27H25BF2N2O6S
Molecular Weight554.38 g/mol
Exact Mass554.15
IUPAC Name3-(2,2-difluoro-1,3-benzodioxol-5-yl)-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(-c3ccc4c(c3)OC(F)(F)O4)c3cc(B4OC(C)(C)C(C)(C)O4)cnc32)cc1
InChIInChI=1S/C27H25BF2N2O6S/c1-16-6-9-19(10-7-16)39(33,34)32-15-21(17-8-11-22-23(12-17)36-27(29,30)35-22)20-13-18(14-31-24(20)32)28-37-25(2,3)26(4,5)38-28/h6-15H,1-5H3
InChIKeyDEYUZYMJNAVQGW-UHFFFAOYSA-N
XLogP4.87
TPSA88.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.38
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(2,2-difluoro-1,3-benzodioxol-5-yl)-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-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (CID 90226392) is 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-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-(2,2-difluoro-1,3-benzodioxol-5-yl)-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-(2,2-difluoro-1,3-benzodioxol-5-yl)-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(-c3ccc4c(c3)OC(F)(F)O4)c3cc(B4OC(C)(C)C(C)(C)O4)cnc32)cc1.
What is the InChIKey of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
The InChIKey is DEYUZYMJNAVQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BF2N2O6S/c1-16-6-9-19(10-7-16)39(33,34)32-15-21(17-8-11-22-23(12-17)36-27(29,30)35-22)20-13-18(14-31-24(20)32)28-37-25(2,3)26(4,5)38-28/h6-15H,1-5H3.
What are the key properties of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
3-(2,2-difluoro-1,3-benzodioxol-5-yl)-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 554.38 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-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 90226392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).