4-bromo-3-methoxybenzonitrile;6-[5-cyano-2-(6-methyl-2-pyridinyl)phenyl]imidazo[1,2-a]pyridine-3-carboxamide;[5-cyano-2-(6-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate;3-hydroxy-4-(6-methyl-2-pyridinyl)benzonitrile;3-methoxy-4-(6-methyl-2-pyridinyl)benzonitrile;tribromoborane;tributyl-(6-methyl-2-pyridinyl)stannane;trifluoromethylsulfonylperoxy trifluoromethanesulfonate

C90H85BBr4F9N13O14S3Sn — CID 162175121

IUPAC4-bromo-3-methoxybenzonitrile;6-[5-cyano-2-(6-methyl-2-pyridinyl)phenyl]imidazo[1,2-a]pyridine-3-carboxamide;[5-cyano-2-(6-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate;3-hydroxy-4-(6-methyl-2-pyridinyl)benzonitrile;3-methoxy-4-(6-methyl-2-pyridinyl)benzonitrile;tribromoborane;tributyl-(6-methyl-2-pyridinyl)stannane;trifluoromethylsulfonylperoxy trifluoromethanesulfonate
SMILESBrB(Br)Br.CCCC[Sn](CCCC)(CCCC)c1cccc(C)n1.COc1cc(C#N)ccc1-c1cccc(C)n1.COc1cc(C#N)ccc1Br.Cc1cccc(-c2ccc(C#N)cc2-c2ccc3ncc(C(N)=O)n3c2)n1.Cc1cccc(-c2ccc(C#N)cc2O)n1.Cc1cccc(-c2ccc(C#N)cc2OS(=O)(=O)C(F)(F)F)n1.O=S(=O)(OOOS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H15N5O.C14H9F3N2O3S.C14H12N2O.C13H10N2O.C8H6BrNO.C6H6N.3C4H9.C2F6O7S2.BBr3.Sn/c1-13-3-2-4-18(25-13)16-7-5-14(10-22)9-17(16)15-6-8-20-24-11-19(21(23)27)26(20)12-15;1-9-3-2-4-12(19-9)11-6-5-10(8-18)7-13(11)22-23(20,21)14(15,16)17;1-10-4-3-5-13(16-10)12-7-6-11(9-15)8-14(12)17-2;1-9-3-2-4-12(15-9)11-6-5-10(8-14)7-13(11)16;1-11-8-4-6(5-10)2-3-7(8)9;1-6-4-2-3-5-7-6;3*1-3-4-2;3-1(4,5)16(9,10)14-13-15-17(11,12)2(6,7)8;2-1(3)4;/h2-9,11-12H,1H3,(H2,23,27);2-7H,1H3;3-8H,1-2H3;2-7,16H,1H3;2-4H,1H3;2-4H,1H3;3*1,3-4H2,2H3;;;
InChIKeyZOHFARGIAMQENS-UHFFFAOYSA-N
MW2289.07 g/mol
LogP22.57
Rot. Bonds24

About 4-bromo-3-methoxybenzonitrile;6-[5-cyano-2-(6-methyl-2-pyridinyl)phenyl]imidazo[1,2-a]pyridine-3-carboxamide;[5-cyano-2-(6-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate;3-hydroxy-4-(6-methyl-2-pyridinyl)benzonitrile;3-methoxy-4-(6-methyl-2-pyridinyl)benzonitrile;tribromoborane;tributyl-(6-methyl-2-pyridinyl)stannane;trifluoromethylsulfonylperoxy trifluoromethanesulfonate

4-bromo-3-methoxybenzonitrile;6-[5-cyano-2-(6-methyl-2-pyridinyl)phenyl]imidazo[1,2-a]pyridine-3-carboxamide;[5-cyano-2-(6-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate;3-hydroxy-4-(6-methyl-2-pyridinyl)benzonitrile;3-methoxy-4-(6-methyl-2-pyridinyl)benzonitrile;tribromoborane;tributyl-(6-methyl-2-pyridinyl)stannane;trifluoromethylsulfonylperoxy trifluoromethanesulfonate (PubChem CID 162175121) has the molecular formula C90H85BBr4F9N13O14S3Sn and a molecular weight of 2289.07 g/mol. Its IUPAC name is 4-bromo-3-methoxybenzonitrile;6-[5-cyano-2-(6-methyl-2-pyridinyl)phenyl]imidazo[1,2-a]pyridine-3-carboxamide;[5-cyano-2-(6-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate;3-hydroxy-4-(6-methyl-2-pyridinyl)benzonitrile;3-methoxy-4-(6-methyl-2-pyridinyl)benzonitrile;tribromoborane;tributyl-(6-methyl-2-pyridinyl)stannane;trifluoromethylsulfonylperoxy trifluoromethanesulfonate.

Molecular Properties

Compound Name4-bromo-3-methoxybenzonitrile;6-[5-cyano-2-(6-methyl-2-pyridinyl)phenyl]imidazo[1,2-a]pyridine-3-carboxamide;[5-cyano-2-(6-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate;3-hydroxy-4-(6-methyl-2-pyridinyl)benzonitrile;3-methoxy-4-(6-methyl-2-pyridinyl)benzonitrile;tribromoborane;tributyl-(6-methyl-2-pyridinyl)stannane;trifluoromethylsulfonylperoxy trifluoromethanesulfonate
PubChem CID162175121
Molecular FormulaC90H85BBr4F9N13O14S3Sn
Molecular Weight2289.07 g/mol
Exact Mass2285.12
IUPAC Name4-bromo-3-methoxybenzonitrile;6-[5-cyano-2-(6-methyl-2-pyridinyl)phenyl]imidazo[1,2-a]pyridine-3-carboxamide;[5-cyano-2-(6-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate;3-hydroxy-4-(6-methyl-2-pyridinyl)benzonitrile;3-methoxy-4-(6-methyl-2-pyridinyl)benzonitrile;tribromoborane;tributyl-(6-methyl-2-pyridinyl)stannane;trifluoromethylsulfonylperoxy trifluoromethanesulfonate
SMILESBrB(Br)Br.CCCC[Sn](CCCC)(CCCC)c1cccc(C)n1.COc1cc(C#N)ccc1-c1cccc(C)n1.COc1cc(C#N)ccc1Br.Cc1cccc(-c2ccc(C#N)cc2-c2ccc3ncc(C(N)=O)n3c2)n1.Cc1cccc(-c2ccc(C#N)cc2O)n1.Cc1cccc(-c2ccc(C#N)cc2OS(=O)(=O)C(F)(F)F)n1.O=S(=O)(OOOS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H15N5O.C14H9F3N2O3S.C14H12N2O.C13H10N2O.C8H6BrNO.C6H6N.3C4H9.C2F6O7S2.BBr3.Sn/c1-13-3-2-4-18(25-13)16-7-5-14(10-22)9-17(16)15-6-8-20-24-11-19(21(23)27)26(20)12-15;1-9-3-2-4-12(19-9)11-6-5-10(8-18)7-13(11)22-23(20,21)14(15,16)17;1-10-4-3-5-13(16-10)12-7-6-11(9-15)8-14(12)17-2;1-9-3-2-4-12(15-9)11-6-5-10(8-14)7-13(11)16;1-11-8-4-6(5-10)2-3-7(8)9;1-6-4-2-3-5-7-6;3*1-3-4-2;3-1(4,5)16(9,10)14-13-15-17(11,12)2(6,7)8;2-1(3)4;/h2-9,11-12H,1H3,(H2,23,27);2-7H,1H3;3-8H,1-2H3;2-7,16H,1H3;2-4H,1H3;2-4H,1H3;3*1,3-4H2,2H3;;;
InChIKeyZOHFARGIAMQENS-UHFFFAOYSA-N
XLogP22.57
TPSA421.82 Ų
H-Bond Donors2
H-Bond Acceptors26
Rotatable Bonds24
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002289.07
LogP ≤ 522.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 4-bromo-3-methoxybenzonitrile;6-[5-cyano-2-(6-methyl-2-pyridinyl)phenyl]imidazo[1,2-a]pyridine-3-carboxamide;[5-cyano-2-(6-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate;3-hydroxy-4-(6-methyl-2-pyridinyl)benzonitrile;3-methoxy-4-(6-methyl-2-pyridinyl)benzonitrile;tribromoborane;tributyl-(6-methyl-2-pyridinyl)stannane;trifluoromethylsulfonylperoxy trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methoxybenzonitrile;6-[5-cyano-2-(6-methyl-2-pyridinyl)phenyl]imidazo[1,2-a]pyridine-3-carboxamide;[5-cyano-2-(6-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate;3-hydroxy-4-(6-methyl-2-pyridinyl)benzonitrile;3-methoxy-4-(6-methyl-2-pyridinyl)benzonitrile;tribromoborane;tributyl-(6-methyl-2-pyridinyl)stannane;trifluoromethylsulfonylperoxy trifluoromethanesulfonate?
The IUPAC name of 4-bromo-3-methoxybenzonitrile;6-[5-cyano-2-(6-methyl-2-pyridinyl)phenyl]imidazo[1,2-a]pyridine-3-carboxamide;[5-cyano-2-(6-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate;3-hydroxy-4-(6-methyl-2-pyridinyl)benzonitrile;3-methoxy-4-(6-methyl-2-pyridinyl)benzonitrile;tribromoborane;tributyl-(6-methyl-2-pyridinyl)stannane;trifluoromethylsulfonylperoxy trifluoromethanesulfonate (CID 162175121) is 4-bromo-3-methoxybenzonitrile;6-[5-cyano-2-(6-methyl-2-pyridinyl)phenyl]imidazo[1,2-a]pyridine-3-carboxamide;[5-cyano-2-(6-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate;3-hydroxy-4-(6-methyl-2-pyridinyl)benzonitrile;3-methoxy-4-(6-methyl-2-pyridinyl)benzonitrile;tribromoborane;tributyl-(6-methyl-2-pyridinyl)stannane;trifluoromethylsulfonylperoxy trifluoromethanesulfonate.
What is the SMILES notation for 4-bromo-3-methoxybenzonitrile;6-[5-cyano-2-(6-methyl-2-pyridinyl)phenyl]imidazo[1,2-a]pyridine-3-carboxamide;[5-cyano-2-(6-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate;3-hydroxy-4-(6-methyl-2-pyridinyl)benzonitrile;3-methoxy-4-(6-methyl-2-pyridinyl)benzonitrile;tribromoborane;tributyl-(6-methyl-2-pyridinyl)stannane;trifluoromethylsulfonylperoxy trifluoromethanesulfonate?
The canonical SMILES for 4-bromo-3-methoxybenzonitrile;6-[5-cyano-2-(6-methyl-2-pyridinyl)phenyl]imidazo[1,2-a]pyridine-3-carboxamide;[5-cyano-2-(6-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate;3-hydroxy-4-(6-methyl-2-pyridinyl)benzonitrile;3-methoxy-4-(6-methyl-2-pyridinyl)benzonitrile;tribromoborane;tributyl-(6-methyl-2-pyridinyl)stannane;trifluoromethylsulfonylperoxy trifluoromethanesulfonate is BrB(Br)Br.CCCC[Sn](CCCC)(CCCC)c1cccc(C)n1.COc1cc(C#N)ccc1-c1cccc(C)n1.COc1cc(C#N)ccc1Br.Cc1cccc(-c2ccc(C#N)cc2-c2ccc3ncc(C(N)=O)n3c2)n1.Cc1cccc(-c2ccc(C#N)cc2O)n1.Cc1cccc(-c2ccc(C#N)cc2OS(=O)(=O)C(F)(F)F)n1.O=S(=O)(OOOS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4-bromo-3-methoxybenzonitrile;6-[5-cyano-2-(6-methyl-2-pyridinyl)phenyl]imidazo[1,2-a]pyridine-3-carboxamide;[5-cyano-2-(6-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate;3-hydroxy-4-(6-methyl-2-pyridinyl)benzonitrile;3-methoxy-4-(6-methyl-2-pyridinyl)benzonitrile;tribromoborane;tributyl-(6-methyl-2-pyridinyl)stannane;trifluoromethylsulfonylperoxy trifluoromethanesulfonate?
The InChIKey is ZOHFARGIAMQENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O.C14H9F3N2O3S.C14H12N2O.C13H10N2O.C8H6BrNO.C6H6N.3C4H9.C2F6O7S2.BBr3.Sn/c1-13-3-2-4-18(25-13)16-7-5-14(10-22)9-17(16)15-6-8-20-24-11-19(21(23)27)26(20)12-15;1-9-3-2-4-12(19-9)11-6-5-10(8-18)7-13(11)22-23(20,21)14(15,16)17;1-10-4-3-5-13(16-10)12-7-6-11(9-15)8-14(12)17-2;1-9-3-2-4-12(15-9)11-6-5-10(8-14)7-13(11)16;1-11-8-4-6(5-10)2-3-7(8)9;1-6-4-2-3-5-7-6;3*1-3-4-2;3-1(4,5)16(9,10)14-13-15-17(11,12)2(6,7)8;2-1(3)4;/h2-9,11-12H,1H3,(H2,23,27);2-7H,1H3;3-8H,1-2H3;2-7,16H,1H3;2-4H,1H3;2-4H,1H3;3*1,3-4H2,2H3;;;.
What are the key properties of 4-bromo-3-methoxybenzonitrile;6-[5-cyano-2-(6-methyl-2-pyridinyl)phenyl]imidazo[1,2-a]pyridine-3-carboxamide;[5-cyano-2-(6-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate;3-hydroxy-4-(6-methyl-2-pyridinyl)benzonitrile;3-methoxy-4-(6-methyl-2-pyridinyl)benzonitrile;tribromoborane;tributyl-(6-methyl-2-pyridinyl)stannane;trifluoromethylsulfonylperoxy trifluoromethanesulfonate?
4-bromo-3-methoxybenzonitrile;6-[5-cyano-2-(6-methyl-2-pyridinyl)phenyl]imidazo[1,2-a]pyridine-3-carboxamide;[5-cyano-2-(6-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate;3-hydroxy-4-(6-methyl-2-pyridinyl)benzonitrile;3-methoxy-4-(6-methyl-2-pyridinyl)benzonitrile;tribromoborane;tributyl-(6-methyl-2-pyridinyl)stannane;trifluoromethylsulfonylperoxy trifluoromethanesulfonate has a molecular weight of 2289.07 g/mol, XLogP of 22.57, 24 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methoxybenzonitrile;6-[5-cyano-2-(6-methyl-2-pyridinyl)phenyl]imidazo[1,2-a]pyridine-3-carboxamide;[5-cyano-2-(6-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate;3-hydroxy-4-(6-methyl-2-pyridinyl)benzonitrile;3-methoxy-4-(6-methyl-2-pyridinyl)benzonitrile;tribromoborane;tributyl-(6-methyl-2-pyridinyl)stannane;trifluoromethylsulfonylperoxy trifluoromethanesulfonate is sourced from PubChem (CID 162175121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).