1-(benzenesulfonyl)-2-[(2-fluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine

C26H26BFN2O4S — CID 90099734

IUPAC1-(benzenesulfonyl)-2-[(2-fluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
SMILESCC1(C)OB(c2ccnc3c2cc(Cc2ccccc2F)n3S(=O)(=O)c2ccccc2)OC1(C)C
InChIInChI=1S/C26H26BFN2O4S/c1-25(2)26(3,4)34-27(33-25)22-14-15-29-24-21(22)17-19(16-18-10-8-9-13-23(18)28)30(24)35(31,32)20-11-6-5-7-12-20/h5-15,17H,16H2,1-4H3
InChIKeyZSYWEVWBRTYHHV-UHFFFAOYSA-N
MW492.38 g/mol
LogP4.30
Rot. Bonds5

About 1-(benzenesulfonyl)-2-[(2-fluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-2-[(2-fluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (PubChem CID 90099734) has the molecular formula C26H26BFN2O4S and a molecular weight of 492.38 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-[(2-fluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-[(2-fluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
PubChem CID90099734
Molecular FormulaC26H26BFN2O4S
Molecular Weight492.38 g/mol
Exact Mass492.17
IUPAC Name1-(benzenesulfonyl)-2-[(2-fluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
SMILESCC1(C)OB(c2ccnc3c2cc(Cc2ccccc2F)n3S(=O)(=O)c2ccccc2)OC1(C)C
InChIInChI=1S/C26H26BFN2O4S/c1-25(2)26(3,4)34-27(33-25)22-14-15-29-24-21(22)17-19(16-18-10-8-9-13-23(18)28)30(24)35(31,32)20-11-6-5-7-12-20/h5-15,17H,16H2,1-4H3
InChIKeyZSYWEVWBRTYHHV-UHFFFAOYSA-N
XLogP4.30
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.38
LogP ≤ 54.30
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 1-(benzenesulfonyl)-2-[(2-fluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-2-[(2-fluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (CID 90099734) is 1-(benzenesulfonyl)-2-[(2-fluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-2-[(2-fluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-2-[(2-fluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine is CC1(C)OB(c2ccnc3c2cc(Cc2ccccc2F)n3S(=O)(=O)c2ccccc2)OC1(C)C.
What is the InChIKey of 1-(benzenesulfonyl)-2-[(2-fluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
The InChIKey is ZSYWEVWBRTYHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BFN2O4S/c1-25(2)26(3,4)34-27(33-25)22-14-15-29-24-21(22)17-19(16-18-10-8-9-13-23(18)28)30(24)35(31,32)20-11-6-5-7-12-20/h5-15,17H,16H2,1-4H3.
What are the key properties of 1-(benzenesulfonyl)-2-[(2-fluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-2-[(2-fluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 492.38 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-[(2-fluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90099734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).