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

C52H52BBrF4N6O8S2 — CID 157186051

IUPACN-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-[5-(4-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;(4-propan-2-ylphenyl)boronic acid
SMILESCC(C)c1ccc(B(O)O)cc1.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(C(C)C)cc4)cc23)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1F
InChIInChI=1S/C26H25F2N3O3S.C17H14BrF2N3O3S.C9H13BO2/c1-4-11-35(33,34)31-22-10-9-21(27)23(24(22)28)25(32)20-14-30-26-19(20)12-18(13-29-26)17-7-5-16(6-8-17)15(2)3;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;1-7(2)8-3-5-9(6-4-8)10(11)12/h5-10,12-15,31H,4,11H2,1-3H3,(H,29,30);3-4,6-8,23H,2,5H2,1H3,(H,21,22);3-7,11-12H,1-2H3
InChIKeyAPDBVDUBKNOIIU-UHFFFAOYSA-N
MW1119.86 g/mol
LogP10.49
Rot. Bonds16

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-(4-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;(4-propan-2-ylphenyl)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-(4-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;(4-propan-2-ylphenyl)boronic acid (PubChem CID 157186051) has the molecular formula C52H52BBrF4N6O8S2 and a molecular weight of 1119.86 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-(4-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;(4-propan-2-ylphenyl)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-(4-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;(4-propan-2-ylphenyl)boronic acid
PubChem CID157186051
Molecular FormulaC52H52BBrF4N6O8S2
Molecular Weight1119.86 g/mol
Exact Mass1118.25
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-(4-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;(4-propan-2-ylphenyl)boronic acid
SMILESCC(C)c1ccc(B(O)O)cc1.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(C(C)C)cc4)cc23)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1F
InChIInChI=1S/C26H25F2N3O3S.C17H14BrF2N3O3S.C9H13BO2/c1-4-11-35(33,34)31-22-10-9-21(27)23(24(22)28)25(32)20-14-30-26-19(20)12-18(13-29-26)17-7-5-16(6-8-17)15(2)3;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;1-7(2)8-3-5-9(6-4-8)10(11)12/h5-10,12-15,31H,4,11H2,1-3H3,(H,29,30);3-4,6-8,23H,2,5H2,1H3,(H,21,22);3-7,11-12H,1-2H3
InChIKeyAPDBVDUBKNOIIU-UHFFFAOYSA-N
XLogP10.49
TPSA224.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001119.86
LogP ≤ 510.49
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-(4-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;(4-propan-2-ylphenyl)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-(4-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;(4-propan-2-ylphenyl)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-(4-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;(4-propan-2-ylphenyl)boronic acid (CID 157186051) 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-(4-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;(4-propan-2-ylphenyl)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-(4-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;(4-propan-2-ylphenyl)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-(4-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;(4-propan-2-ylphenyl)boronic acid is CC(C)c1ccc(B(O)O)cc1.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(C(C)C)cc4)cc23)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1F.
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-(4-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;(4-propan-2-ylphenyl)boronic acid?
The InChIKey is APDBVDUBKNOIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3O3S.C17H14BrF2N3O3S.C9H13BO2/c1-4-11-35(33,34)31-22-10-9-21(27)23(24(22)28)25(32)20-14-30-26-19(20)12-18(13-29-26)17-7-5-16(6-8-17)15(2)3;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;1-7(2)8-3-5-9(6-4-8)10(11)12/h5-10,12-15,31H,4,11H2,1-3H3,(H,29,30);3-4,6-8,23H,2,5H2,1H3,(H,21,22);3-7,11-12H,1-2H3.
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-(4-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;(4-propan-2-ylphenyl)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-(4-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;(4-propan-2-ylphenyl)boronic acid has a molecular weight of 1119.86 g/mol, XLogP of 10.49, 16 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-(4-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;(4-propan-2-ylphenyl)boronic acid is sourced from PubChem (CID 157186051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).