benzyl [3-[5-(1,3,2-dioxaborinan-2-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-methylphenyl]sulfamoylformate

C27H25BFN3O7S — CID 174110937

IUPACbenzyl [3-[5-(1,3,2-dioxaborinan-2-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-methylphenyl]sulfamoylformate
SMILESCc1ccc(NS(=O)(=O)C(=O)OCc2ccccc2)c(F)c1C(=O)c1c[nH]c2ncc(B3OCCCO3)c(C)c12
InChIInChI=1S/C27H25BFN3O7S/c1-16-9-10-21(32-40(35,36)27(34)37-15-18-7-4-3-5-8-18)24(29)22(16)25(33)19-13-30-26-23(19)17(2)20(14-31-26)28-38-11-6-12-39-28/h3-5,7-10,13-14,32H,6,11-12,15H2,1-2H3,(H,30,31)
InChIKeyPLWPUZSJZDHJAD-UHFFFAOYSA-N
MW565.39 g/mol
LogP3.76
Rot. Bonds7

About benzyl [3-[5-(1,3,2-dioxaborinan-2-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-methylphenyl]sulfamoylformate

benzyl [3-[5-(1,3,2-dioxaborinan-2-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-methylphenyl]sulfamoylformate (PubChem CID 174110937) has the molecular formula C27H25BFN3O7S and a molecular weight of 565.39 g/mol. Its IUPAC name is benzyl [3-[5-(1,3,2-dioxaborinan-2-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-methylphenyl]sulfamoylformate.

Molecular Properties

Compound Namebenzyl [3-[5-(1,3,2-dioxaborinan-2-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-methylphenyl]sulfamoylformate
PubChem CID174110937
Molecular FormulaC27H25BFN3O7S
Molecular Weight565.39 g/mol
Exact Mass565.15
IUPAC Namebenzyl [3-[5-(1,3,2-dioxaborinan-2-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-methylphenyl]sulfamoylformate
SMILESCc1ccc(NS(=O)(=O)C(=O)OCc2ccccc2)c(F)c1C(=O)c1c[nH]c2ncc(B3OCCCO3)c(C)c12
InChIInChI=1S/C27H25BFN3O7S/c1-16-9-10-21(32-40(35,36)27(34)37-15-18-7-4-3-5-8-18)24(29)22(16)25(33)19-13-30-26-23(19)17(2)20(14-31-26)28-38-11-6-12-39-28/h3-5,7-10,13-14,32H,6,11-12,15H2,1-2H3,(H,30,31)
InChIKeyPLWPUZSJZDHJAD-UHFFFAOYSA-N
XLogP3.76
TPSA136.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.39
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl [3-[5-(1,3,2-dioxaborinan-2-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-methylphenyl]sulfamoylformate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl [3-[5-(1,3,2-dioxaborinan-2-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-methylphenyl]sulfamoylformate?
The IUPAC name of benzyl [3-[5-(1,3,2-dioxaborinan-2-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-methylphenyl]sulfamoylformate (CID 174110937) is benzyl [3-[5-(1,3,2-dioxaborinan-2-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-methylphenyl]sulfamoylformate.
What is the SMILES notation for benzyl [3-[5-(1,3,2-dioxaborinan-2-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-methylphenyl]sulfamoylformate?
The canonical SMILES for benzyl [3-[5-(1,3,2-dioxaborinan-2-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-methylphenyl]sulfamoylformate is Cc1ccc(NS(=O)(=O)C(=O)OCc2ccccc2)c(F)c1C(=O)c1c[nH]c2ncc(B3OCCCO3)c(C)c12.
What is the InChIKey of benzyl [3-[5-(1,3,2-dioxaborinan-2-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-methylphenyl]sulfamoylformate?
The InChIKey is PLWPUZSJZDHJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BFN3O7S/c1-16-9-10-21(32-40(35,36)27(34)37-15-18-7-4-3-5-8-18)24(29)22(16)25(33)19-13-30-26-23(19)17(2)20(14-31-26)28-38-11-6-12-39-28/h3-5,7-10,13-14,32H,6,11-12,15H2,1-2H3,(H,30,31).
What are the key properties of benzyl [3-[5-(1,3,2-dioxaborinan-2-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-methylphenyl]sulfamoylformate?
benzyl [3-[5-(1,3,2-dioxaborinan-2-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-methylphenyl]sulfamoylformate has a molecular weight of 565.39 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [3-[5-(1,3,2-dioxaborinan-2-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-methylphenyl]sulfamoylformate is sourced from PubChem (CID 174110937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).