sodium;(3-amino-2,6-difluorophenyl)-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]methanone;1-bromobutane;butane-1-sulfonate;butane-1-sulfonyl chloride;N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide;N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide

C94H83BrCl8F6N9NaO14S4 — CID 157326794

IUPACsodium;(3-amino-2,6-difluorophenyl)-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]methanone;1-bromobutane;butane-1-sulfonate;butane-1-sulfonyl chloride;N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide;N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide
SMILESCCCCBr.CCCCS(=O)(=O)Cl.CCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F.CCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(-c4ccc(Cl)cc4)cc23)c1F.CCCCS(=O)(=O)[O-].Nc1ccc(F)c(C(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(-c4ccc(Cl)cc4)cc23)c1F.[Na+]
InChIInChI=1S/C31H22Cl3F2N3O4S.C27H14Cl3F2N3O2.C24H20ClF2N3O3S.C4H9Br.C4H9ClO2S.C4H10O3S.Na/c1-2-3-13-44(42,43)38-25-12-11-24(35)27(28(25)36)29(40)21-16-39(31(41)26-22(33)5-4-6-23(26)34)30-20(21)14-18(15-37-30)17-7-9-19(32)10-8-17;28-15-6-4-13(5-7-15)14-10-16-17(25(36)23-20(31)8-9-21(33)24(23)32)12-35(26(16)34-11-14)27(37)22-18(29)2-1-3-19(22)30;1-2-3-10-34(32,33)30-20-9-8-19(26)21(22(20)27)23(31)18-13-29-24-17(18)11-15(12-28-24)14-4-6-16(25)7-5-14;1-2-3-4-5;2*1-2-3-4-8(5,6)7;/h4-12,14-16,38H,2-3,13H2,1H3;1-12H,33H2;4-9,11-13,30H,2-3,10H2,1H3,(H,28,29);2-4H2,1H3;2-4H2,1H3;2-4H2,1H3,(H,5,6,7);/q;;;;;;+1/p-1
InChIKeyBEUZRZVMFLPMNG-UHFFFAOYSA-M
MW2191.52 g/mol
LogP22.65
Rot. Bonds29

About sodium;(3-amino-2,6-difluorophenyl)-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]methanone;1-bromobutane;butane-1-sulfonate;butane-1-sulfonyl chloride;N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide;N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide

sodium;(3-amino-2,6-difluorophenyl)-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]methanone;1-bromobutane;butane-1-sulfonate;butane-1-sulfonyl chloride;N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide;N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide (PubChem CID 157326794) has the molecular formula C94H83BrCl8F6N9NaO14S4 and a molecular weight of 2191.52 g/mol. Its IUPAC name is sodium;(3-amino-2,6-difluorophenyl)-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]methanone;1-bromobutane;butane-1-sulfonate;butane-1-sulfonyl chloride;N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide;N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide.

Molecular Properties

Compound Namesodium;(3-amino-2,6-difluorophenyl)-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]methanone;1-bromobutane;butane-1-sulfonate;butane-1-sulfonyl chloride;N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide;N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide
PubChem CID157326794
Molecular FormulaC94H83BrCl8F6N9NaO14S4
Molecular Weight2191.52 g/mol
Exact Mass2185.14
IUPAC Namesodium;(3-amino-2,6-difluorophenyl)-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]methanone;1-bromobutane;butane-1-sulfonate;butane-1-sulfonyl chloride;N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide;N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide
SMILESCCCCBr.CCCCS(=O)(=O)Cl.CCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F.CCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(-c4ccc(Cl)cc4)cc23)c1F.CCCCS(=O)(=O)[O-].Nc1ccc(F)c(C(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(-c4ccc(Cl)cc4)cc23)c1F.[Na+]
InChIInChI=1S/C31H22Cl3F2N3O4S.C27H14Cl3F2N3O2.C24H20ClF2N3O3S.C4H9Br.C4H9ClO2S.C4H10O3S.Na/c1-2-3-13-44(42,43)38-25-12-11-24(35)27(28(25)36)29(40)21-16-39(31(41)26-22(33)5-4-6-23(26)34)30-20(21)14-18(15-37-30)17-7-9-19(32)10-8-17;28-15-6-4-13(5-7-15)14-10-16-17(25(36)23-20(31)8-9-21(33)24(23)32)12-35(26(16)34-11-14)27(37)22-18(29)2-1-3-19(22)30;1-2-3-10-34(32,33)30-20-9-8-19(26)21(22(20)27)23(31)18-13-29-24-17(18)11-15(12-28-24)14-4-6-16(25)7-5-14;1-2-3-4-5;2*1-2-3-4-8(5,6)7;/h4-12,14-16,38H,2-3,13H2,1H3;1-12H,33H2;4-9,11-13,30H,2-3,10H2,1H3,(H,28,29);2-4H2,1H3;2-4H2,1H3;2-4H2,1H3,(H,5,6,7);/q;;;;;;+1/p-1
InChIKeyBEUZRZVMFLPMNG-UHFFFAOYSA-M
XLogP22.65
TPSA359.37 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds29
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002191.52
LogP ≤ 522.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium;(3-amino-2,6-difluorophenyl)-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]methanone;1-bromobutane;butane-1-sulfonate;butane-1-sulfonyl chloride;N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide;N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide with MolForge

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Related Compounds

N-[3-[5-[4-(4-chlorophenyl)phenyl]-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 51000948
N-(3-(5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)propane-1-sulfonamide
CID 51001026
propane-1-sulfonic acid {3-[1-(2,6-dichloro-benzoyl)-5-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluoro-phenyl}-amide
CID 53261972
Tris[[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl] phosphate
CID 89979731
N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-oxopropane-1-sulfonamide
CID 130339504
N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]prop-1-ene-1-sulfonamide
CID 130339521
N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]prop-2-ene-1-sulfonamide
CID 130339534
N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide
CID 130354503
(E)-N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]prop-1-ene-1-sulfonamide
CID 140807674
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
1-(2,6-Dichlorobenzoyl)-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[6-[4-(methylamino)piperidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine
CID 168160216
N-(2-benzoyl-5-fluorophenyl)-4-chloro-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-[(E)-N-methoxy-C-(1H-pyrrolo[2,3-b]pyridin-4-yl)carbonimidoyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-2-[(4-chloro-3-methylphenyl)sulfonylamino]-N-methyl-N-pyridin-2-ylbenzamide;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-methyl-N-pyridin-2-yl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzamide
CID 172983390

Frequently Asked Questions

What is the IUPAC name of sodium;(3-amino-2,6-difluorophenyl)-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]methanone;1-bromobutane;butane-1-sulfonate;butane-1-sulfonyl chloride;N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide;N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide?
The IUPAC name of sodium;(3-amino-2,6-difluorophenyl)-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]methanone;1-bromobutane;butane-1-sulfonate;butane-1-sulfonyl chloride;N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide;N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide (CID 157326794) is sodium;(3-amino-2,6-difluorophenyl)-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]methanone;1-bromobutane;butane-1-sulfonate;butane-1-sulfonyl chloride;N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide;N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide.
What is the SMILES notation for sodium;(3-amino-2,6-difluorophenyl)-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]methanone;1-bromobutane;butane-1-sulfonate;butane-1-sulfonyl chloride;N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide;N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide?
The canonical SMILES for sodium;(3-amino-2,6-difluorophenyl)-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]methanone;1-bromobutane;butane-1-sulfonate;butane-1-sulfonyl chloride;N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide;N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide is CCCCBr.CCCCS(=O)(=O)Cl.CCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F.CCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(-c4ccc(Cl)cc4)cc23)c1F.CCCCS(=O)(=O)[O-].Nc1ccc(F)c(C(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(-c4ccc(Cl)cc4)cc23)c1F.[Na+].
What is the InChIKey of sodium;(3-amino-2,6-difluorophenyl)-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]methanone;1-bromobutane;butane-1-sulfonate;butane-1-sulfonyl chloride;N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide;N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide?
The InChIKey is BEUZRZVMFLPMNG-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H22Cl3F2N3O4S.C27H14Cl3F2N3O2.C24H20ClF2N3O3S.C4H9Br.C4H9ClO2S.C4H10O3S.Na/c1-2-3-13-44(42,43)38-25-12-11-24(35)27(28(25)36)29(40)21-16-39(31(41)26-22(33)5-4-6-23(26)34)30-20(21)14-18(15-37-30)17-7-9-19(32)10-8-17;28-15-6-4-13(5-7-15)14-10-16-17(25(36)23-20(31)8-9-21(33)24(23)32)12-35(26(16)34-11-14)27(37)22-18(29)2-1-3-19(22)30;1-2-3-10-34(32,33)30-20-9-8-19(26)21(22(20)27)23(31)18-13-29-24-17(18)11-15(12-28-24)14-4-6-16(25)7-5-14;1-2-3-4-5;2*1-2-3-4-8(5,6)7;/h4-12,14-16,38H,2-3,13H2,1H3;1-12H,33H2;4-9,11-13,30H,2-3,10H2,1H3,(H,28,29);2-4H2,1H3;2-4H2,1H3;2-4H2,1H3,(H,5,6,7);/q;;;;;;+1/p-1.
What are the key properties of sodium;(3-amino-2,6-difluorophenyl)-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]methanone;1-bromobutane;butane-1-sulfonate;butane-1-sulfonyl chloride;N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide;N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide?
sodium;(3-amino-2,6-difluorophenyl)-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]methanone;1-bromobutane;butane-1-sulfonate;butane-1-sulfonyl chloride;N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide;N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide has a molecular weight of 2191.52 g/mol, XLogP of 22.65, 29 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(3-amino-2,6-difluorophenyl)-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]methanone;1-bromobutane;butane-1-sulfonate;butane-1-sulfonyl chloride;N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide;N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide is sourced from PubChem (CID 157326794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).