5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;2,6-difluoro-3-(propylsulfonylmethyl)benzoic acid

C48H40Cl2F4N4O7S2 — CID 161306459

IUPAC5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;2,6-difluoro-3-(propylsulfonylmethyl)benzoic acid
SMILESCCCS(=O)(=O)Cc1ccc(F)c(C(=O)O)c1F.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F.Clc1ccc(-c2cnc3[nH]ccc3c2)cc1
InChIInChI=1S/C24H19ClF2N2O3S.C13H9ClN2.C11H12F2O4S/c1-2-9-33(31,32)13-15-5-8-20(26)21(22(15)27)23(30)19-12-29-24-18(19)10-16(11-28-24)14-3-6-17(25)7-4-14;14-12-3-1-9(2-4-12)11-7-10-5-6-15-13(10)16-8-11;1-2-5-18(16,17)6-7-3-4-8(12)9(10(7)13)11(14)15/h3-8,10-12H,2,9,13H2,1H3,(H,28,29);1-8H,(H,15,16);3-4H,2,5-6H2,1H3,(H,14,15)
InChIKeyVIHRHLQKANPTGQ-UHFFFAOYSA-N
MW995.90 g/mol
LogP11.59
Rot. Bonds13

About 5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;2,6-difluoro-3-(propylsulfonylmethyl)benzoic acid

5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;2,6-difluoro-3-(propylsulfonylmethyl)benzoic acid (PubChem CID 161306459) has the molecular formula C48H40Cl2F4N4O7S2 and a molecular weight of 995.90 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;2,6-difluoro-3-(propylsulfonylmethyl)benzoic acid.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;2,6-difluoro-3-(propylsulfonylmethyl)benzoic acid
PubChem CID161306459
Molecular FormulaC48H40Cl2F4N4O7S2
Molecular Weight995.90 g/mol
Exact Mass994.17
IUPAC Name5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;2,6-difluoro-3-(propylsulfonylmethyl)benzoic acid
SMILESCCCS(=O)(=O)Cc1ccc(F)c(C(=O)O)c1F.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F.Clc1ccc(-c2cnc3[nH]ccc3c2)cc1
InChIInChI=1S/C24H19ClF2N2O3S.C13H9ClN2.C11H12F2O4S/c1-2-9-33(31,32)13-15-5-8-20(26)21(22(15)27)23(30)19-12-29-24-18(19)10-16(11-28-24)14-3-6-17(25)7-4-14;14-12-3-1-9(2-4-12)11-7-10-5-6-15-13(10)16-8-11;1-2-5-18(16,17)6-7-3-4-8(12)9(10(7)13)11(14)15/h3-8,10-12H,2,9,13H2,1H3,(H,28,29);1-8H,(H,15,16);3-4H,2,5-6H2,1H3,(H,14,15)
InChIKeyVIHRHLQKANPTGQ-UHFFFAOYSA-N
XLogP11.59
TPSA180.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.90
LogP ≤ 511.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;2,6-difluoro-3-(propylsulfonylmethyl)benzoic acid with MolForge

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Related Compounds

3-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-hydroxypropane-1-sulfonamide
CID 146302467
bis(N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide);diiodovanadium;trifluoromethanesulfonic acid;hydroiodide
CID 161919719
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide
CID 144729571
5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluorophenyl]propane-1-sulfonamide;2-fluoro-5-nitrobenzoic acid;2-fluoro-5-(propylsulfonylamino)benzoic acid;methane;methyl 5-amino-2-fluorobenzoate;methyl 2-fluoro-5-nitrobenzoate;propane-1-sulfonyl chloride
CID 157177953
5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[1-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]ethyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-hydroxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-(2,4-difluoro-3-formylphenyl)propane-1-sulfonamide
CID 157562255
N-(3-acetyl-2,4-difluorophenyl)propane-1-sulfonamide;1-(3-amino-2,6-difluorophenyl)ethanone;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;2,4-difluoroaniline;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;2,6-difluoro-3-(propylsulfonylamino)benzoyl chloride;methane
CID 157569768
[5-[4-(4-chlorophenyl)phenyl]-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;[5-[4-(4-chlorophenyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone
CID 157622188
5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]hexane-1-sulfonamide;2,6-difluoro-3-(hexylsulfonylamino)benzoic acid;ethane;hexane-1-sulfonyl chloride;methane;methyl 3-amino-2,6-difluorobenzoate
CID 157739182
5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-methylbutane-1-sulfonamide;2,6-difluoro-3-(3-methylbutylsulfonylamino)benzoic acid;methane;methyl 3-amino-2,6-difluorobenzoate;3-methylbutane-1-sulfonyl chloride
CID 157822974
5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]methanesulfonamide;dichloromethane;2,6-difluoro-3-(methanesulfonamido)benzoic acid;oxalyl dichloride
CID 157846925
5-bromopyridin-2-amine;(4-chlorophenyl)boronic acid;5-(4-chlorophenyl)-3-methylpyridin-2-amine;5-(4-chlorophenyl)pyridin-2-amine;5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;2,6-difluoro-3-(propylsulfonylmethyl)benzoic acid;2-[(E)-2-ethoxyethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethynyl(dimethyl)silane
CID 157974990
N-(3-acetyl-2,4-difluorophenyl)propane-1-sulfonamide;1-(3-amino-2,6-difluorophenyl)ethanone;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;2,4-difluoroaniline;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;2,6-difluoro-3-(propylsulfonylamino)benzoyl chloride
CID 158018167

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;2,6-difluoro-3-(propylsulfonylmethyl)benzoic acid?
The IUPAC name of 5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;2,6-difluoro-3-(propylsulfonylmethyl)benzoic acid (CID 161306459) is 5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;2,6-difluoro-3-(propylsulfonylmethyl)benzoic acid.
What is the SMILES notation for 5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;2,6-difluoro-3-(propylsulfonylmethyl)benzoic acid?
The canonical SMILES for 5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;2,6-difluoro-3-(propylsulfonylmethyl)benzoic acid is CCCS(=O)(=O)Cc1ccc(F)c(C(=O)O)c1F.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F.Clc1ccc(-c2cnc3[nH]ccc3c2)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;2,6-difluoro-3-(propylsulfonylmethyl)benzoic acid?
The InChIKey is VIHRHLQKANPTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF2N2O3S.C13H9ClN2.C11H12F2O4S/c1-2-9-33(31,32)13-15-5-8-20(26)21(22(15)27)23(30)19-12-29-24-18(19)10-16(11-28-24)14-3-6-17(25)7-4-14;14-12-3-1-9(2-4-12)11-7-10-5-6-15-13(10)16-8-11;1-2-5-18(16,17)6-7-3-4-8(12)9(10(7)13)11(14)15/h3-8,10-12H,2,9,13H2,1H3,(H,28,29);1-8H,(H,15,16);3-4H,2,5-6H2,1H3,(H,14,15).
What are the key properties of 5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;2,6-difluoro-3-(propylsulfonylmethyl)benzoic acid?
5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;2,6-difluoro-3-(propylsulfonylmethyl)benzoic acid has a molecular weight of 995.90 g/mol, XLogP of 11.59, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;2,6-difluoro-3-(propylsulfonylmethyl)benzoic acid is sourced from PubChem (CID 161306459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).