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

C27H26BF3N2O5S — CID 59700087

IUPAC1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[2-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccccc3OC(F)(F)F)c3cc(B4OC(C)(C)C(C)(C)O4)cnc32)cc1
InChIInChI=1S/C27H26BF3N2O5S/c1-17-10-12-19(13-11-17)39(34,35)33-16-22(20-8-6-7-9-23(20)36-27(29,30)31)21-14-18(15-32-24(21)33)28-37-25(2,3)26(4,5)38-28/h6-16H,1-5H3
InChIKeyLRSGRYBMEJDQRY-UHFFFAOYSA-N
MW558.39 g/mol
LogP5.45
Rot. Bonds5

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

1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[2-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine (PubChem CID 59700087) has the molecular formula C27H26BF3N2O5S and a molecular weight of 558.39 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[2-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[2-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine
PubChem CID59700087
Molecular FormulaC27H26BF3N2O5S
Molecular Weight558.39 g/mol
Exact Mass558.16
IUPAC Name1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[2-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccccc3OC(F)(F)F)c3cc(B4OC(C)(C)C(C)(C)O4)cnc32)cc1
InChIInChI=1S/C27H26BF3N2O5S/c1-17-10-12-19(13-11-17)39(34,35)33-16-22(20-8-6-7-9-23(20)36-27(29,30)31)21-14-18(15-32-24(21)33)28-37-25(2,3)26(4,5)38-28/h6-16H,1-5H3
InChIKeyLRSGRYBMEJDQRY-UHFFFAOYSA-N
XLogP5.45
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.39
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[2-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[2-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine (CID 59700087) is 1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[2-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[2-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[2-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2cc(-c3ccccc3OC(F)(F)F)c3cc(B4OC(C)(C)C(C)(C)O4)cnc32)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[2-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine?
The InChIKey is LRSGRYBMEJDQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BF3N2O5S/c1-17-10-12-19(13-11-17)39(34,35)33-16-22(20-8-6-7-9-23(20)36-27(29,30)31)21-14-18(15-32-24(21)33)28-37-25(2,3)26(4,5)38-28/h6-16H,1-5H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[2-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine?
1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[2-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine has a molecular weight of 558.39 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[2-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 59700087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).