N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;(6-chloro-3-pyridinyl)boronic acid;N-[3-[5-(6-chloro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide

C44H36BBrCl2F4N8O8S2 — CID 157185602

IUPACN-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;(6-chloro-3-pyridinyl)boronic acid;N-[3-[5-(6-chloro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)nc4)cc23)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1F.OB(O)c1ccc(Cl)nc1
InChIInChI=1S/C22H17ClF2N4O3S.C17H14BrF2N3O3S.C5H5BClNO2/c1-2-7-33(31,32)29-17-5-4-16(24)19(20(17)25)21(30)15-11-28-22-14(15)8-13(10-27-22)12-3-6-18(23)26-9-12;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;7-5-2-1-4(3-8-5)6(9)10/h3-6,8-11,29H,2,7H2,1H3,(H,27,28);3-4,6-8,23H,2,5H2,1H3,(H,21,22);1-3,9-10H
InChIKeyAPBVHJHWFPXEEV-UHFFFAOYSA-N
MW1106.57 g/mol
LogP8.34
Rot. Bonds14

About N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;(6-chloro-3-pyridinyl)boronic acid;N-[3-[5-(6-chloro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide

N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;(6-chloro-3-pyridinyl)boronic acid;N-[3-[5-(6-chloro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 157185602) has the molecular formula C44H36BBrCl2F4N8O8S2 and a molecular weight of 1106.57 g/mol. Its IUPAC name is N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;(6-chloro-3-pyridinyl)boronic acid;N-[3-[5-(6-chloro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;(6-chloro-3-pyridinyl)boronic acid;N-[3-[5-(6-chloro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
PubChem CID157185602
Molecular FormulaC44H36BBrCl2F4N8O8S2
Molecular Weight1106.57 g/mol
Exact Mass1104.07
IUPAC NameN-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;(6-chloro-3-pyridinyl)boronic acid;N-[3-[5-(6-chloro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)nc4)cc23)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1F.OB(O)c1ccc(Cl)nc1
InChIInChI=1S/C22H17ClF2N4O3S.C17H14BrF2N3O3S.C5H5BClNO2/c1-2-7-33(31,32)29-17-5-4-16(24)19(20(17)25)21(30)15-11-28-22-14(15)8-13(10-27-22)12-3-6-18(23)26-9-12;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;7-5-2-1-4(3-8-5)6(9)10/h3-6,8-11,29H,2,7H2,1H3,(H,27,28);3-4,6-8,23H,2,5H2,1H3,(H,21,22);1-3,9-10H
InChIKeyAPBVHJHWFPXEEV-UHFFFAOYSA-N
XLogP8.34
TPSA250.08 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001106.57
LogP ≤ 58.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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;(6-chloro-3-pyridinyl)boronic acid;N-[3-[5-(6-chloro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide with MolForge

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Related Compounds

propane-1-sulfonic acid {3-[5-(6-chloro-pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluoro-phenyl}-amide
CID 49779383
N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-4-chloro-2-fluorophenyl]propane-1-sulfonamide
CID 58086265
N-[3-[2-[3-(4-chlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 58251994
N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-chloro-4-fluorophenyl]propane-1-sulfonamide
CID 66647131
N-(3-(5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)-N-(propylsulfonyl)nicotinamide
CID 73387725
N-[2-chloro-5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide
CID 90117013
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;trifluoromethanesulfonic acid
CID 121364371
N-[3-[5-bromo-4-(2,6-dichlorobenzoyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 123582621
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-oxopropane-1-sulfonamide
CID 129048107
N-[3-[5-(6-chloro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfinamide
CID 144086801
N-[4-bromo-3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]propane-1-sulfonamide
CID 146302462
N-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(3,3,3-trifluoropropylsulfonylamino)benzamide;3-(chloromethylsulfonylamino)-2,6-difluoro-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide;N-[3-(cyclopentanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide;2,6-difluoro-N-[3-(2-methylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(propylsulfonylamino)benzamide
CID 160468738

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;(6-chloro-3-pyridinyl)boronic acid;N-[3-[5-(6-chloro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;(6-chloro-3-pyridinyl)boronic acid;N-[3-[5-(6-chloro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide (CID 157185602) is N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;(6-chloro-3-pyridinyl)boronic acid;N-[3-[5-(6-chloro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;(6-chloro-3-pyridinyl)boronic acid;N-[3-[5-(6-chloro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;(6-chloro-3-pyridinyl)boronic acid;N-[3-[5-(6-chloro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)nc4)cc23)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1F.OB(O)c1ccc(Cl)nc1.
What is the InChIKey of N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;(6-chloro-3-pyridinyl)boronic acid;N-[3-[5-(6-chloro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The InChIKey is APBVHJHWFPXEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF2N4O3S.C17H14BrF2N3O3S.C5H5BClNO2/c1-2-7-33(31,32)29-17-5-4-16(24)19(20(17)25)21(30)15-11-28-22-14(15)8-13(10-27-22)12-3-6-18(23)26-9-12;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;7-5-2-1-4(3-8-5)6(9)10/h3-6,8-11,29H,2,7H2,1H3,(H,27,28);3-4,6-8,23H,2,5H2,1H3,(H,21,22);1-3,9-10H.
What are the key properties of N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;(6-chloro-3-pyridinyl)boronic acid;N-[3-[5-(6-chloro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?
N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;(6-chloro-3-pyridinyl)boronic acid;N-[3-[5-(6-chloro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 1106.57 g/mol, XLogP of 8.34, 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;(6-chloro-3-pyridinyl)boronic acid;N-[3-[5-(6-chloro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 157185602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).