N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;methane;pyridin-3-ylboronic acid

C46H46BBrF4N8O8S2 — CID 159158753

IUPACN-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;methane;pyridin-3-ylboronic acid
SMILESC.C.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1F.OB(O)c1cccnc1
InChIInChI=1S/C22H18F2N4O3S.C17H14BrF2N3O3S.C5H6BNO2.2CH4/c1-2-8-32(30,31)28-18-6-5-17(23)19(20(18)24)21(29)16-12-27-22-15(16)9-14(11-26-22)13-4-3-7-25-10-13;1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17;8-6(9)5-2-1-3-7-4-5;;/h3-7,9-12,28H,2,8H2,1H3,(H,26,27);3-4,6-8,23H,2,5H2,1H3,(H,21,22);1-4,8-9H;2*1H4
InChIKeyKKFOJZNKTDSWNC-UHFFFAOYSA-N
MW1069.76 g/mol
LogP8.31
Rot. Bonds14

About N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;methane;pyridin-3-ylboronic acid

N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;methane;pyridin-3-ylboronic acid (PubChem CID 159158753) has the molecular formula C46H46BBrF4N8O8S2 and a molecular weight of 1069.76 g/mol. Its IUPAC name is N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;methane;pyridin-3-ylboronic acid.

Molecular Properties

Compound NameN-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;methane;pyridin-3-ylboronic acid
PubChem CID159158753
Molecular FormulaC46H46BBrF4N8O8S2
Molecular Weight1069.76 g/mol
Exact Mass1068.21
IUPAC NameN-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;methane;pyridin-3-ylboronic acid
SMILESC.C.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1F.OB(O)c1cccnc1
InChIInChI=1S/C22H18F2N4O3S.C17H14BrF2N3O3S.C5H6BNO2.2CH4/c1-2-8-32(30,31)28-18-6-5-17(23)19(20(18)24)21(29)16-12-27-22-15(16)9-14(11-26-22)13-4-3-7-25-10-13;1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17;8-6(9)5-2-1-3-7-4-5;;/h3-7,9-12,28H,2,8H2,1H3,(H,26,27);3-4,6-8,23H,2,5H2,1H3,(H,21,22);1-4,8-9H;2*1H4
InChIKeyKKFOJZNKTDSWNC-UHFFFAOYSA-N
XLogP8.31
TPSA250.08 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001069.76
LogP ≤ 58.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;methane;pyridin-3-ylboronic acid with MolForge

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Related Compounds

Plx4032
CID 53438230
N-[2-fluoro-3-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-1-phenylmethanesulfonamide
CID 146302404
N-[2,4-difluoro-3-(5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide
CID 49779385
Vemurafenib impurity 5
CID 58087865
2,2'-oxybis(N-{[4-(3-{2,6-difluoro-3-[(propane-1-sulfonyl)amino]benzoyl}-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]methyl}acetamide)
CID 121596340
N-(2,4-difluoro-3-((5-pyridin-3-yl-1H-pyrrolo(2,3-b)pyridin-3-yl)carbonyl)phenyl)ethanesulfonamide
CID 24180720
N-[2,4-difluoro-3-[5-(6-fluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 49778975
N-[2,4-difluoro-3-[5-[4-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 49779386
N-[2,4-difluoro-3-[5-(2-fluoro-6-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 49779452
N-[2,4-difluoro-3-[5-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 49779656
N-[5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]acetamide
CID 49779657
N-[3-[5-[2-(dimethylamino)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 49779659

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;methane;pyridin-3-ylboronic acid?
The IUPAC name of N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;methane;pyridin-3-ylboronic acid (CID 159158753) is N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;methane;pyridin-3-ylboronic acid.
What is the SMILES notation for N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;methane;pyridin-3-ylboronic acid?
The canonical SMILES for N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;methane;pyridin-3-ylboronic acid is C.C.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1F.OB(O)c1cccnc1.
What is the InChIKey of N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;methane;pyridin-3-ylboronic acid?
The InChIKey is KKFOJZNKTDSWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O3S.C17H14BrF2N3O3S.C5H6BNO2.2CH4/c1-2-8-32(30,31)28-18-6-5-17(23)19(20(18)24)21(29)16-12-27-22-15(16)9-14(11-26-22)13-4-3-7-25-10-13;1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17;8-6(9)5-2-1-3-7-4-5;;/h3-7,9-12,28H,2,8H2,1H3,(H,26,27);3-4,6-8,23H,2,5H2,1H3,(H,21,22);1-4,8-9H;2*1H4.
What are the key properties of N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;methane;pyridin-3-ylboronic acid?
N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;methane;pyridin-3-ylboronic acid has a molecular weight of 1069.76 g/mol, XLogP of 8.31, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;methane;pyridin-3-ylboronic acid is sourced from PubChem (CID 159158753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).