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

C48H38BBrF10N6O8S2 — CID 167535142

IUPACN-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;[2-(trifluoromethyl)phenyl]boronic acid
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccccc4C(F)(F)F)cc23)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1F.OB(O)c1ccccc1C(F)(F)F
InChIInChI=1S/C24H18F5N3O3S.C17H14BrF2N3O3S.C7H6BF3O2/c1-2-9-36(34,35)32-19-8-7-18(25)20(21(19)26)22(33)16-12-31-23-15(16)10-13(11-30-23)14-5-3-4-6-17(14)24(27,28)29;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;9-7(10,11)5-3-1-2-4-6(5)8(12)13/h3-8,10-12,32H,2,9H2,1H3,(H,30,31);3-4,6-8,23H,2,5H2,1H3,(H,21,22);1-4,12-13H
InChIKeyALTKEBUVHHUBQZ-UHFFFAOYSA-N
MW1171.70 g/mol
LogP10.28
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-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;[2-(trifluoromethyl)phenyl]boronic 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-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;[2-(trifluoromethyl)phenyl]boronic acid (PubChem CID 167535142) has the molecular formula C48H38BBrF10N6O8S2 and a molecular weight of 1171.70 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-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;[2-(trifluoromethyl)phenyl]boronic 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-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;[2-(trifluoromethyl)phenyl]boronic acid
PubChem CID167535142
Molecular FormulaC48H38BBrF10N6O8S2
Molecular Weight1171.70 g/mol
Exact Mass1170.13
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-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;[2-(trifluoromethyl)phenyl]boronic acid
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccccc4C(F)(F)F)cc23)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1F.OB(O)c1ccccc1C(F)(F)F
InChIInChI=1S/C24H18F5N3O3S.C17H14BrF2N3O3S.C7H6BF3O2/c1-2-9-36(34,35)32-19-8-7-18(25)20(21(19)26)22(33)16-12-31-23-15(16)10-13(11-30-23)14-5-3-4-6-17(14)24(27,28)29;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;9-7(10,11)5-3-1-2-4-6(5)8(12)13/h3-8,10-12,32H,2,9H2,1H3,(H,30,31);3-4,6-8,23H,2,5H2,1H3,(H,21,22);1-4,12-13H
InChIKeyALTKEBUVHHUBQZ-UHFFFAOYSA-N
XLogP10.28
TPSA224.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001171.70
LogP ≤ 510.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;[2-(trifluoromethyl)phenyl]boronic acid with MolForge

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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-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;[2-(trifluoromethyl)phenyl]boronic 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-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;[2-(trifluoromethyl)phenyl]boronic acid (CID 167535142) 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-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;[2-(trifluoromethyl)phenyl]boronic 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-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;[2-(trifluoromethyl)phenyl]boronic 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-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;[2-(trifluoromethyl)phenyl]boronic acid is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccccc4C(F)(F)F)cc23)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1F.OB(O)c1ccccc1C(F)(F)F.
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-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;[2-(trifluoromethyl)phenyl]boronic acid?
The InChIKey is ALTKEBUVHHUBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F5N3O3S.C17H14BrF2N3O3S.C7H6BF3O2/c1-2-9-36(34,35)32-19-8-7-18(25)20(21(19)26)22(33)16-12-31-23-15(16)10-13(11-30-23)14-5-3-4-6-17(14)24(27,28)29;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;9-7(10,11)5-3-1-2-4-6(5)8(12)13/h3-8,10-12,32H,2,9H2,1H3,(H,30,31);3-4,6-8,23H,2,5H2,1H3,(H,21,22);1-4,12-13H.
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-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;[2-(trifluoromethyl)phenyl]boronic 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-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;[2-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 1171.70 g/mol, XLogP of 10.28, 14 rotatable bonds, 6 hydrogen bond donors, and 10 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-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;[2-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 167535142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).