N-[3-[1-(2,6-dichlorobenzoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide

C30H28BCl2F2N3O6S — CID 58368752

IUPACN-[3-[1-(2,6-dichlorobenzoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(B4OC(C)(C)C(C)(C)O4)cc23)c1F
InChIInChI=1S/C30H28BCl2F2N3O6S/c1-6-12-45(41,42)37-22-11-10-21(34)24(25(22)35)26(39)18-15-38(28(40)23-19(32)8-7-9-20(23)33)27-17(18)13-16(14-36-27)31-43-29(2,3)30(4,5)44-31/h7-11,13-15,37H,6,12H2,1-5H3
InChIKeyKRGZMGHSFORJSJ-UHFFFAOYSA-N
MW678.35 g/mol
LogP5.99
Rot. Bonds8

About N-[3-[1-(2,6-dichlorobenzoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide

N-[3-[1-(2,6-dichlorobenzoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 58368752) has the molecular formula C30H28BCl2F2N3O6S and a molecular weight of 678.35 g/mol. Its IUPAC name is N-[3-[1-(2,6-dichlorobenzoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[1-(2,6-dichlorobenzoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
PubChem CID58368752
Molecular FormulaC30H28BCl2F2N3O6S
Molecular Weight678.35 g/mol
Exact Mass677.11
IUPAC NameN-[3-[1-(2,6-dichlorobenzoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(B4OC(C)(C)C(C)(C)O4)cc23)c1F
InChIInChI=1S/C30H28BCl2F2N3O6S/c1-6-12-45(41,42)37-22-11-10-21(34)24(25(22)35)26(39)18-15-38(28(40)23-19(32)8-7-9-20(23)33)27-17(18)13-16(14-36-27)31-43-29(2,3)30(4,5)44-31/h7-11,13-15,37H,6,12H2,1-5H3
InChIKeyKRGZMGHSFORJSJ-UHFFFAOYSA-N
XLogP5.99
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.35
LogP ≤ 55.99
H-Bond Donors ≤ 51
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 N-[3-[1-(2,6-dichlorobenzoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[1-(2,6-dichlorobenzoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide (CID 58368752) is N-[3-[1-(2,6-dichlorobenzoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[1-(2,6-dichlorobenzoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[1-(2,6-dichlorobenzoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(B4OC(C)(C)C(C)(C)O4)cc23)c1F.
What is the InChIKey of N-[3-[1-(2,6-dichlorobenzoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The InChIKey is KRGZMGHSFORJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28BCl2F2N3O6S/c1-6-12-45(41,42)37-22-11-10-21(34)24(25(22)35)26(39)18-15-38(28(40)23-19(32)8-7-9-20(23)33)27-17(18)13-16(14-36-27)31-43-29(2,3)30(4,5)44-31/h7-11,13-15,37H,6,12H2,1-5H3.
What are the key properties of N-[3-[1-(2,6-dichlorobenzoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?
N-[3-[1-(2,6-dichlorobenzoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 678.35 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(2,6-dichlorobenzoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 58368752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).