zinc;1-(benzenesulfonyl)-3-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(6-isocyanopyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4,6-dichloropyrimidine;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;ethane;methane;dicyanide

C76H64BCl3F2N16O11S3Zn — CID 161188863

IUPACzinc;1-(benzenesulfonyl)-3-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(6-isocyanopyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4,6-dichloropyrimidine;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;ethane;methane;dicyanide
SMILESC.CC.CC1(C)OB(c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)OC1(C)C.Clc1cc(Cl)ncn1.O=C(O)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=S(=O)(c1ccccc1)n1cc(-c2cc(Cl)ncn2)c2cccnc21.[C-]#N.[C-]#N.[C-]#[N+]c1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)ncn1.[Zn+2]
InChIInChI=1S/C19H21BN2O4S.C18H11N5O2S.C17H11ClN4O2S.C13H9F2NO3.C4H2Cl2N2.C2H6.2CN.CH4.Zn/c1-18(2)19(3,4)26-20(25-18)16-13-22(17-15(16)11-8-12-21-17)27(23,24)14-9-6-5-7-10-14;1-19-17-10-16(21-12-22-17)15-11-23(18-14(15)8-5-9-20-18)26(24,25)13-6-3-2-4-7-13;18-16-9-15(20-11-21-16)14-10-22(17-13(14)7-4-8-19-17)25(23,24)12-5-2-1-3-6-12;14-10-4-3-8(6-11(10)15)7-16-5-1-2-9(12(16)17)13(18)19;5-3-1-4(6)8-2-7-3;3*1-2;;/h5-13H,1-4H3;2-12H;1-11H;1-6H,7H2,(H,18,19);1-2H;1-2H3;;;1H4;/q;;;;;;2*-1;;+2
InChIKeyXICRIFVBUCJJBZ-UHFFFAOYSA-N
MW1694.21 g/mol
LogP14.75
Rot. Bonds12

About zinc;1-(benzenesulfonyl)-3-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(6-isocyanopyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4,6-dichloropyrimidine;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;ethane;methane;dicyanide

zinc;1-(benzenesulfonyl)-3-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(6-isocyanopyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4,6-dichloropyrimidine;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;ethane;methane;dicyanide (PubChem CID 161188863) has the molecular formula C76H64BCl3F2N16O11S3Zn and a molecular weight of 1694.21 g/mol. Its IUPAC name is zinc;1-(benzenesulfonyl)-3-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(6-isocyanopyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4,6-dichloropyrimidine;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;ethane;methane;dicyanide.

Molecular Properties

Compound Namezinc;1-(benzenesulfonyl)-3-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(6-isocyanopyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4,6-dichloropyrimidine;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;ethane;methane;dicyanide
PubChem CID161188863
Molecular FormulaC76H64BCl3F2N16O11S3Zn
Molecular Weight1694.21 g/mol
Exact Mass1690.25
IUPAC Namezinc;1-(benzenesulfonyl)-3-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(6-isocyanopyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4,6-dichloropyrimidine;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;ethane;methane;dicyanide
SMILESC.CC.CC1(C)OB(c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)OC1(C)C.Clc1cc(Cl)ncn1.O=C(O)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=S(=O)(c1ccccc1)n1cc(-c2cc(Cl)ncn2)c2cccnc21.[C-]#N.[C-]#N.[C-]#[N+]c1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)ncn1.[Zn+2]
InChIInChI=1S/C19H21BN2O4S.C18H11N5O2S.C17H11ClN4O2S.C13H9F2NO3.C4H2Cl2N2.C2H6.2CN.CH4.Zn/c1-18(2)19(3,4)26-20(25-18)16-13-22(17-15(16)11-8-12-21-17)27(23,24)14-9-6-5-7-10-14;1-19-17-10-16(21-12-22-17)15-11-23(18-14(15)8-5-9-20-18)26(24,25)13-6-3-2-4-7-13;18-16-9-15(20-11-21-16)14-10-22(17-13(14)7-4-8-19-17)25(23,24)12-5-2-1-3-6-12;14-10-4-3-8(6-11(10)15)7-16-5-1-2-9(12(16)17)13(18)19;5-3-1-4(6)8-2-7-3;3*1-2;;/h5-13H,1-4H3;2-12H;1-11H;1-6H,7H2,(H,18,19);1-2H;1-2H3;;;1H4;/q;;;;;;2*-1;;+2
InChIKeyXICRIFVBUCJJBZ-UHFFFAOYSA-N
XLogP14.75
TPSA362.92 Ų
H-Bond Donors1
H-Bond Acceptors25
Rotatable Bonds12
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001694.21
LogP ≤ 514.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze zinc;1-(benzenesulfonyl)-3-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(6-isocyanopyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4,6-dichloropyrimidine;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;ethane;methane;dicyanide with MolForge

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Related Compounds

4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carbonitrile;N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]methyl]pyridine-3-carboxamide
CID 158154487
4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carbonitrile;N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4-bromopyridine-2-carbonitrile;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid
CID 158411472
4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carbonitrile;3-[3-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4-bromopyridine-2-carbonitrile;3-[3-[4-(7H-cyclopenta[b]pyridin-5-yl)-2-pyridinyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid
CID 160060921
zinc;1-(benzenesulfonyl)-3-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(6-isocyanopyrimidin-4-yl)pyrrolo[2,3-b]pyridine;N-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4,6-dichloropyrimidine;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;dicyanide
CID 160631064
4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carbonitrile;3-[3-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;3-[3-[4-(7H-cyclopenta[b]pyridin-5-yl)pyrimidin-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;methane
CID 161490988
3-[1-(Benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]benzonitrile;3-[3-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4-bromopyridine-2-carbonitrile;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid
CID 161984053

Frequently Asked Questions

What is the IUPAC name of zinc;1-(benzenesulfonyl)-3-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(6-isocyanopyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4,6-dichloropyrimidine;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;ethane;methane;dicyanide?
The IUPAC name of zinc;1-(benzenesulfonyl)-3-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(6-isocyanopyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4,6-dichloropyrimidine;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;ethane;methane;dicyanide (CID 161188863) is zinc;1-(benzenesulfonyl)-3-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(6-isocyanopyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4,6-dichloropyrimidine;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;ethane;methane;dicyanide.
What is the SMILES notation for zinc;1-(benzenesulfonyl)-3-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(6-isocyanopyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4,6-dichloropyrimidine;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;ethane;methane;dicyanide?
The canonical SMILES for zinc;1-(benzenesulfonyl)-3-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(6-isocyanopyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4,6-dichloropyrimidine;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;ethane;methane;dicyanide is C.CC.CC1(C)OB(c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)OC1(C)C.Clc1cc(Cl)ncn1.O=C(O)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=S(=O)(c1ccccc1)n1cc(-c2cc(Cl)ncn2)c2cccnc21.[C-]#N.[C-]#N.[C-]#[N+]c1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)ncn1.[Zn+2].
What is the InChIKey of zinc;1-(benzenesulfonyl)-3-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(6-isocyanopyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4,6-dichloropyrimidine;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;ethane;methane;dicyanide?
The InChIKey is XICRIFVBUCJJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BN2O4S.C18H11N5O2S.C17H11ClN4O2S.C13H9F2NO3.C4H2Cl2N2.C2H6.2CN.CH4.Zn/c1-18(2)19(3,4)26-20(25-18)16-13-22(17-15(16)11-8-12-21-17)27(23,24)14-9-6-5-7-10-14;1-19-17-10-16(21-12-22-17)15-11-23(18-14(15)8-5-9-20-18)26(24,25)13-6-3-2-4-7-13;18-16-9-15(20-11-21-16)14-10-22(17-13(14)7-4-8-19-17)25(23,24)12-5-2-1-3-6-12;14-10-4-3-8(6-11(10)15)7-16-5-1-2-9(12(16)17)13(18)19;5-3-1-4(6)8-2-7-3;3*1-2;;/h5-13H,1-4H3;2-12H;1-11H;1-6H,7H2,(H,18,19);1-2H;1-2H3;;;1H4;/q;;;;;;2*-1;;+2.
What are the key properties of zinc;1-(benzenesulfonyl)-3-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(6-isocyanopyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4,6-dichloropyrimidine;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;ethane;methane;dicyanide?
zinc;1-(benzenesulfonyl)-3-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(6-isocyanopyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4,6-dichloropyrimidine;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;ethane;methane;dicyanide has a molecular weight of 1694.21 g/mol, XLogP of 14.75, 12 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;1-(benzenesulfonyl)-3-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(6-isocyanopyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4,6-dichloropyrimidine;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;ethane;methane;dicyanide is sourced from PubChem (CID 161188863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).