4-[2-(2-amino-5-nitro-3-pyridinyl)ethynyl]-3-methylbenzonitrile;4-(5-amino-1H-pyrrolo[2,3-b]pyridin-2-yl)benzonitrile;4-bromo-3-methylbenzonitrile;N-[3-[2-(4-cyano-2-methylphenyl)ethynyl]-5-nitro-2-pyridinyl]-2,2,2-trifluoroacetamide;N-[2-(4-cyano-2-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide;4-ethynyl-3-methylbenzonitrile;3-methyl-4-(5-nitro-1H-pyrrolo[2,3-b]pyridin-2-yl)benzonitrile;3-methyl-4-(2-trimethylsilylethynyl)benzonitrile

C113H85BrF3N25O8Si — CID 163754462

About 4-[2-(2-amino-5-nitro-3-pyridinyl)ethynyl]-3-methylbenzonitrile;4-(5-amino-1H-pyrrolo[2,3-b]pyridin-2-yl)benzonitrile;4-bromo-3-methylbenzonitrile;N-[3-[2-(4-cyano-2-methylphenyl)ethynyl]-5-nitro-2-pyridinyl]-2,2,2-trifluoroacetamide;N-[2-(4-cyano-2-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide;4-ethynyl-3-methylbenzonitrile;3-methyl-4-(5-nitro-1H-pyrrolo[2,3-b]pyridin-2-yl)benzonitrile;3-methyl-4-(2-trimethylsilylethynyl)benzonitrile

4-[2-(2-amino-5-nitro-3-pyridinyl)ethynyl]-3-methylbenzonitrile;4-(5-amino-1H-pyrrolo[2,3-b]pyridin-2-yl)benzonitrile;4-bromo-3-methylbenzonitrile;N-[3-[2-(4-cyano-2-methylphenyl)ethynyl]-5-nitro-2-pyridinyl]-2,2,2-trifluoroacetamide;N-[2-(4-cyano-2-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide;4-ethynyl-3-methylbenzonitrile;3-methyl-4-(5-nitro-1H-pyrrolo[2,3-b]pyridin-2-yl)benzonitrile;3-methyl-4-(2-trimethylsilylethynyl)benzonitrile (PubChem CID 163754462) has the molecular formula C113H85BrF3N25O8Si and a molecular weight of 2086.07 g/mol. Its IUPAC name is 4-[2-(2-amino-5-nitro-3-pyridinyl)ethynyl]-3-methylbenzonitrile;4-(5-amino-1H-pyrrolo[2,3-b]pyridin-2-yl)benzonitrile;4-bromo-3-methylbenzonitrile;N-[3-[2-(4-cyano-2-methylphenyl)ethynyl]-5-nitro-2-pyridinyl]-2,2,2-trifluoroacetamide;N-[2-(4-cyano-2-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide;4-ethynyl-3-methylbenzonitrile;3-methyl-4-(5-nitro-1H-pyrrolo[2,3-b]pyridin-2-yl)benzonitrile;3-methyl-4-(2-trimethylsilylethynyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[2-(2-amino-5-nitro-3-pyridinyl)ethynyl]-3-methylbenzonitrile;4-(5-amino-1H-pyrrolo[2,3-b]pyridin-2-yl)benzonitrile;4-bromo-3-methylbenzonitrile;N-[3-[2-(4-cyano-2-methylphenyl)ethynyl]-5-nitro-2-pyridinyl]-2,2,2-trifluoroacetamide;N-[2-(4-cyano-2-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide;4-ethynyl-3-methylbenzonitrile;3-methyl-4-(5-nitro-1H-pyrrolo[2,3-b]pyridin-2-yl)benzonitrile;3-methyl-4-(2-trimethylsilylethynyl)benzonitrile
• PubChem CID: 163754462
• Molecular Formula: C113H85BrF3N25O8Si
• Molecular Weight: 2086.07 g/mol
• Exact Mass: 2083.59
• IUPAC Name: 4-[2-(2-amino-5-nitro-3-pyridinyl)ethynyl]-3-methylbenzonitrile;4-(5-amino-1H-pyrrolo[2,3-b]pyridin-2-yl)benzonitrile;4-bromo-3-methylbenzonitrile;N-[3-[2-(4-cyano-2-methylphenyl)ethynyl]-5-nitro-2-pyridinyl]-2,2,2-trifluoroacetamide;N-[2-(4-cyano-2-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide;4-ethynyl-3-methylbenzonitrile;3-methyl-4-(5-nitro-1H-pyrrolo[2,3-b]pyridin-2-yl)benzonitrile;3-methyl-4-(2-trimethylsilylethynyl)benzonitrile
• SMILES: C#Cc1ccc(C#N)cc1C.Cc1cc(C#N)ccc1-c1cc2cc(NC(=O)c3n[nH]c(C)c3C)cnc2[nH]1.Cc1cc(C#N)ccc1-c1cc2cc([N+](=O)[O-])cnc2[nH]1.Cc1cc(C#N)ccc1Br.Cc1cc(C#N)ccc1C#C[Si](C)(C)C.Cc1cc(C#N)ccc1C#Cc1cc([N+](=O)[O-])cnc1N.Cc1cc(C#N)ccc1C#Cc1cc([N+](=O)[O-])cnc1NC(=O)C(F)(F)F.N#Cc1ccc(-c2cc3cc(N)cnc3[nH]2)cc1
• InChI: InChI=1S/C21H18N6O.C17H9F3N4O3.2C15H10N4O2.C14H10N4.C13H15NSi.C10H7N.C8H6BrN/c1-11-6-14(9-22)4-5-17(11)18-8-15-7-16(10-23-20(15)25-18)24-21(28)19-12(2)13(3)26-27-19;1-10-6-11(8-21)2-3-12(10)4-5-13-7-14(24(26)27)9-22-15(13)23-16(25)17(18,19)20;1-9-4-10(7-16)2-3-13(9)14-6-11-5-12(19(20)21)8-17-15(11)18-14;1-10-6-11(8-16)2-3-12(10)4-5-13-7-14(19(20)21)9-18-15(13)17;15-7-9-1-3-10(4-2-9)13-6-11-5-12(16)8-17-14(11)18-13;1-11-9-12(10-14)5-6-13(11)7-8-15(2,3)4;1-3-10-5-4-9(7-11)6-8(10)2;1-6-4-7(5-10)2-3-8(6)9/h4-8,10H,1-3H3,(H,23,25)(H,24,28)(H,26,27);2-3,6-7,9H,1H3,(H,22,23,25);2-6,8H,1H3,(H,17,18);2-3,6-7,9H,1H3,(H2,17,18);1-6,8H,16H2,(H,17,18);5-6,9H,1-4H3;1,4-6H,2H3;2-4H,1H3
• InChIKey: LSVHNQCREANHBF-UHFFFAOYSA-N
• XLogP: 22.80
• TPSA: 570.48 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 9
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2086.07
LogP ≤ 5	22.80
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-amino-5-nitro-3-pyridinyl)ethynyl]-3-methylbenzonitrile;4-(5-amino-1H-pyrrolo[2,3-b]pyridin-2-yl)benzonitrile;4-bromo-3-methylbenzonitrile;N-[3-[2-(4-cyano-2-methylphenyl)ethynyl]-5-nitro-2-pyridinyl]-2,2,2-trifluoroacetamide;N-[2-(4-cyano-2-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide;4-ethynyl-3-methylbenzonitrile;3-methyl-4-(5-nitro-1H-pyrrolo[2,3-b]pyridin-2-yl)benzonitrile;3-methyl-4-(2-trimethylsilylethynyl)benzonitrile?

The IUPAC name of 4-[2-(2-amino-5-nitro-3-pyridinyl)ethynyl]-3-methylbenzonitrile;4-(5-amino-1H-pyrrolo[2,3-b]pyridin-2-yl)benzonitrile;4-bromo-3-methylbenzonitrile;N-[3-[2-(4-cyano-2-methylphenyl)ethynyl]-5-nitro-2-pyridinyl]-2,2,2-trifluoroacetamide;N-[2-(4-cyano-2-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide;4-ethynyl-3-methylbenzonitrile;3-methyl-4-(5-nitro-1H-pyrrolo[2,3-b]pyridin-2-yl)benzonitrile;3-methyl-4-(2-trimethylsilylethynyl)benzonitrile (CID 163754462) is 4-[2-(2-amino-5-nitro-3-pyridinyl)ethynyl]-3-methylbenzonitrile;4-(5-amino-1H-pyrrolo[2,3-b]pyridin-2-yl)benzonitrile;4-bromo-3-methylbenzonitrile;N-[3-[2-(4-cyano-2-methylphenyl)ethynyl]-5-nitro-2-pyridinyl]-2,2,2-trifluoroacetamide;N-[2-(4-cyano-2-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide;4-ethynyl-3-methylbenzonitrile;3-methyl-4-(5-nitro-1H-pyrrolo[2,3-b]pyridin-2-yl)benzonitrile;3-methyl-4-(2-trimethylsilylethynyl)benzonitrile.

What is the SMILES notation for 4-[2-(2-amino-5-nitro-3-pyridinyl)ethynyl]-3-methylbenzonitrile;4-(5-amino-1H-pyrrolo[2,3-b]pyridin-2-yl)benzonitrile;4-bromo-3-methylbenzonitrile;N-[3-[2-(4-cyano-2-methylphenyl)ethynyl]-5-nitro-2-pyridinyl]-2,2,2-trifluoroacetamide;N-[2-(4-cyano-2-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide;4-ethynyl-3-methylbenzonitrile;3-methyl-4-(5-nitro-1H-pyrrolo[2,3-b]pyridin-2-yl)benzonitrile;3-methyl-4-(2-trimethylsilylethynyl)benzonitrile?

The canonical SMILES for 4-[2-(2-amino-5-nitro-3-pyridinyl)ethynyl]-3-methylbenzonitrile;4-(5-amino-1H-pyrrolo[2,3-b]pyridin-2-yl)benzonitrile;4-bromo-3-methylbenzonitrile;N-[3-[2-(4-cyano-2-methylphenyl)ethynyl]-5-nitro-2-pyridinyl]-2,2,2-trifluoroacetamide;N-[2-(4-cyano-2-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide;4-ethynyl-3-methylbenzonitrile;3-methyl-4-(5-nitro-1H-pyrrolo[2,3-b]pyridin-2-yl)benzonitrile;3-methyl-4-(2-trimethylsilylethynyl)benzonitrile is C#Cc1ccc(C#N)cc1C.Cc1cc(C#N)ccc1-c1cc2cc(NC(=O)c3n[nH]c(C)c3C)cnc2[nH]1.Cc1cc(C#N)ccc1-c1cc2cc([N+](=O)[O-])cnc2[nH]1.Cc1cc(C#N)ccc1Br.Cc1cc(C#N)ccc1C#C[Si](C)(C)C.Cc1cc(C#N)ccc1C#Cc1cc([N+](=O)[O-])cnc1N.Cc1cc(C#N)ccc1C#Cc1cc([N+](=O)[O-])cnc1NC(=O)C(F)(F)F.N#Cc1ccc(-c2cc3cc(N)cnc3[nH]2)cc1.

What is the InChIKey of 4-[2-(2-amino-5-nitro-3-pyridinyl)ethynyl]-3-methylbenzonitrile;4-(5-amino-1H-pyrrolo[2,3-b]pyridin-2-yl)benzonitrile;4-bromo-3-methylbenzonitrile;N-[3-[2-(4-cyano-2-methylphenyl)ethynyl]-5-nitro-2-pyridinyl]-2,2,2-trifluoroacetamide;N-[2-(4-cyano-2-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide;4-ethynyl-3-methylbenzonitrile;3-methyl-4-(5-nitro-1H-pyrrolo[2,3-b]pyridin-2-yl)benzonitrile;3-methyl-4-(2-trimethylsilylethynyl)benzonitrile?

The InChIKey is LSVHNQCREANHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O.C17H9F3N4O3.2C15H10N4O2.C14H10N4.C13H15NSi.C10H7N.C8H6BrN/c1-11-6-14(9-22)4-5-17(11)18-8-15-7-16(10-23-20(15)25-18)24-21(28)19-12(2)13(3)26-27-19;1-10-6-11(8-21)2-3-12(10)4-5-13-7-14(24(26)27)9-22-15(13)23-16(25)17(18,19)20;1-9-4-10(7-16)2-3-13(9)14-6-11-5-12(19(20)21)8-17-15(11)18-14;1-10-6-11(8-16)2-3-12(10)4-5-13-7-14(19(20)21)9-18-15(13)17;15-7-9-1-3-10(4-2-9)13-6-11-5-12(16)8-17-14(11)18-13;1-11-9-12(10-14)5-6-13(11)7-8-15(2,3)4;1-3-10-5-4-9(7-11)6-8(10)2;1-6-4-7(5-10)2-3-8(6)9/h4-8,10H,1-3H3,(H,23,25)(H,24,28)(H,26,27);2-3,6-7,9H,1H3,(H,22,23,25);2-6,8H,1H3,(H,17,18);2-3,6-7,9H,1H3,(H2,17,18);1-6,8H,16H2,(H,17,18);5-6,9H,1-4H3;1,4-6H,2H3;2-4H,1H3.

What are the key properties of 4-[2-(2-amino-5-nitro-3-pyridinyl)ethynyl]-3-methylbenzonitrile;4-(5-amino-1H-pyrrolo[2,3-b]pyridin-2-yl)benzonitrile;4-bromo-3-methylbenzonitrile;N-[3-[2-(4-cyano-2-methylphenyl)ethynyl]-5-nitro-2-pyridinyl]-2,2,2-trifluoroacetamide;N-[2-(4-cyano-2-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide;4-ethynyl-3-methylbenzonitrile;3-methyl-4-(5-nitro-1H-pyrrolo[2,3-b]pyridin-2-yl)benzonitrile;3-methyl-4-(2-trimethylsilylethynyl)benzonitrile?

4-[2-(2-amino-5-nitro-3-pyridinyl)ethynyl]-3-methylbenzonitrile;4-(5-amino-1H-pyrrolo[2,3-b]pyridin-2-yl)benzonitrile;4-bromo-3-methylbenzonitrile;N-[3-[2-(4-cyano-2-methylphenyl)ethynyl]-5-nitro-2-pyridinyl]-2,2,2-trifluoroacetamide;N-[2-(4-cyano-2-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide;4-ethynyl-3-methylbenzonitrile;3-methyl-4-(5-nitro-1H-pyrrolo[2,3-b]pyridin-2-yl)benzonitrile;3-methyl-4-(2-trimethylsilylethynyl)benzonitrile has a molecular weight of 2086.07 g/mol, XLogP of 22.80, 9 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2-amino-5-nitro-3-pyridinyl)ethynyl]-3-methylbenzonitrile;4-(5-amino-1H-pyrrolo[2,3-b]pyridin-2-yl)benzonitrile;4-bromo-3-methylbenzonitrile;N-[3-[2-(4-cyano-2-methylphenyl)ethynyl]-5-nitro-2-pyridinyl]-2,2,2-trifluoroacetamide;N-[2-(4-cyano-2-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide;4-ethynyl-3-methylbenzonitrile;3-methyl-4-(5-nitro-1H-pyrrolo[2,3-b]pyridin-2-yl)benzonitrile;3-methyl-4-(2-trimethylsilylethynyl)benzonitrile is sourced from PubChem (CID 163754462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).