4-bromobenzonitrile;(4-fluorocyclohexyl)-[1-(4-isocyanophenyl)-4-methylpyrrolo[2,3-b]pyridin-5-yl]methanone;4-fluoropiperidine;4-[5-(4-fluoropiperidine-1-carbonyl)-4-methylpyrrolo[2,3-b]pyridin-1-yl]benzamide;(4-fluoropiperidin-1-yl)-(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;4-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid

C78H79BrF4N14O6 — CID 167692434

About 4-bromobenzonitrile;(4-fluorocyclohexyl)-[1-(4-isocyanophenyl)-4-methylpyrrolo[2,3-b]pyridin-5-yl]methanone;4-fluoropiperidine;4-[5-(4-fluoropiperidine-1-carbonyl)-4-methylpyrrolo[2,3-b]pyridin-1-yl]benzamide;(4-fluoropiperidin-1-yl)-(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;4-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid

4-bromobenzonitrile;(4-fluorocyclohexyl)-[1-(4-isocyanophenyl)-4-methylpyrrolo[2,3-b]pyridin-5-yl]methanone;4-fluoropiperidine;4-[5-(4-fluoropiperidine-1-carbonyl)-4-methylpyrrolo[2,3-b]pyridin-1-yl]benzamide;(4-fluoropiperidin-1-yl)-(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;4-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (PubChem CID 167692434) has the molecular formula C78H79BrF4N14O6 and a molecular weight of 1464.48 g/mol. Its IUPAC name is 4-bromobenzonitrile;(4-fluorocyclohexyl)-[1-(4-isocyanophenyl)-4-methylpyrrolo[2,3-b]pyridin-5-yl]methanone;4-fluoropiperidine;4-[5-(4-fluoropiperidine-1-carbonyl)-4-methylpyrrolo[2,3-b]pyridin-1-yl]benzamide;(4-fluoropiperidin-1-yl)-(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;4-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-bromobenzonitrile;(4-fluorocyclohexyl)-[1-(4-isocyanophenyl)-4-methylpyrrolo[2,3-b]pyridin-5-yl]methanone;4-fluoropiperidine;4-[5-(4-fluoropiperidine-1-carbonyl)-4-methylpyrrolo[2,3-b]pyridin-1-yl]benzamide;(4-fluoropiperidin-1-yl)-(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;4-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
• PubChem CID: 167692434
• Molecular Formula: C78H79BrF4N14O6
• Molecular Weight: 1464.48 g/mol
• Exact Mass: 1462.54
• IUPAC Name: 4-bromobenzonitrile;(4-fluorocyclohexyl)-[1-(4-isocyanophenyl)-4-methylpyrrolo[2,3-b]pyridin-5-yl]methanone;4-fluoropiperidine;4-[5-(4-fluoropiperidine-1-carbonyl)-4-methylpyrrolo[2,3-b]pyridin-1-yl]benzamide;(4-fluoropiperidin-1-yl)-(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;4-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
• SMILES: Cc1c(C(=O)N2CCC(F)CC2)cnc2[nH]ccc12.Cc1c(C(=O)N2CCC(F)CC2)cnc2c1ccn2-c1ccc(C(N)=O)cc1.Cc1c(C(=O)O)cnc2[nH]ccc12.FC1CCNCC1.N#Cc1ccc(Br)cc1.[C-]#[N+]c1ccc(-n2ccc3c(C)c(C(=O)C4CCC(F)CC4)cnc32)cc1
• InChI: InChI=1S/C22H20FN3O.C21H21FN4O2.C14H16FN3O.C9H8N2O2.C7H4BrN.C5H10FN/c1-14-19-11-12-26(18-9-7-17(24-2)8-10-18)22(19)25-13-20(14)21(27)15-3-5-16(23)6-4-15;1-13-17-8-11-26(16-4-2-14(3-5-16)19(23)27)20(17)24-12-18(13)21(28)25-9-6-15(22)7-10-25;1-9-11-2-5-16-13(11)17-8-12(9)14(19)18-6-3-10(15)4-7-18;1-5-6-2-3-10-8(6)11-4-7(5)9(12)13;8-7-3-1-6(5-9)2-4-7;6-5-1-3-7-4-2-5/h7-13,15-16H,3-6H2,1H3;2-5,8,11-12,15H,6-7,9-10H2,1H3,(H2,23,27);2,5,8,10H,3-4,6-7H2,1H3,(H,16,17);2-4H,1H3,(H,10,11)(H,12,13);1-4H;5,7H,1-4H2
• InChIKey: XDNJDCSEHOOLQU-UHFFFAOYSA-N
• XLogP: 15.65
• TPSA: 271.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1464.48
LogP ≤ 5	15.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromobenzonitrile;(4-fluorocyclohexyl)-[1-(4-isocyanophenyl)-4-methylpyrrolo[2,3-b]pyridin-5-yl]methanone;4-fluoropiperidine;4-[5-(4-fluoropiperidine-1-carbonyl)-4-methylpyrrolo[2,3-b]pyridin-1-yl]benzamide;(4-fluoropiperidin-1-yl)-(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;4-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?

The IUPAC name of 4-bromobenzonitrile;(4-fluorocyclohexyl)-[1-(4-isocyanophenyl)-4-methylpyrrolo[2,3-b]pyridin-5-yl]methanone;4-fluoropiperidine;4-[5-(4-fluoropiperidine-1-carbonyl)-4-methylpyrrolo[2,3-b]pyridin-1-yl]benzamide;(4-fluoropiperidin-1-yl)-(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;4-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (CID 167692434) is 4-bromobenzonitrile;(4-fluorocyclohexyl)-[1-(4-isocyanophenyl)-4-methylpyrrolo[2,3-b]pyridin-5-yl]methanone;4-fluoropiperidine;4-[5-(4-fluoropiperidine-1-carbonyl)-4-methylpyrrolo[2,3-b]pyridin-1-yl]benzamide;(4-fluoropiperidin-1-yl)-(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;4-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.

What is the SMILES notation for 4-bromobenzonitrile;(4-fluorocyclohexyl)-[1-(4-isocyanophenyl)-4-methylpyrrolo[2,3-b]pyridin-5-yl]methanone;4-fluoropiperidine;4-[5-(4-fluoropiperidine-1-carbonyl)-4-methylpyrrolo[2,3-b]pyridin-1-yl]benzamide;(4-fluoropiperidin-1-yl)-(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;4-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?

The canonical SMILES for 4-bromobenzonitrile;(4-fluorocyclohexyl)-[1-(4-isocyanophenyl)-4-methylpyrrolo[2,3-b]pyridin-5-yl]methanone;4-fluoropiperidine;4-[5-(4-fluoropiperidine-1-carbonyl)-4-methylpyrrolo[2,3-b]pyridin-1-yl]benzamide;(4-fluoropiperidin-1-yl)-(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;4-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is Cc1c(C(=O)N2CCC(F)CC2)cnc2[nH]ccc12.Cc1c(C(=O)N2CCC(F)CC2)cnc2c1ccn2-c1ccc(C(N)=O)cc1.Cc1c(C(=O)O)cnc2[nH]ccc12.FC1CCNCC1.N#Cc1ccc(Br)cc1.[C-]#[N+]c1ccc(-n2ccc3c(C)c(C(=O)C4CCC(F)CC4)cnc32)cc1.

What is the InChIKey of 4-bromobenzonitrile;(4-fluorocyclohexyl)-[1-(4-isocyanophenyl)-4-methylpyrrolo[2,3-b]pyridin-5-yl]methanone;4-fluoropiperidine;4-[5-(4-fluoropiperidine-1-carbonyl)-4-methylpyrrolo[2,3-b]pyridin-1-yl]benzamide;(4-fluoropiperidin-1-yl)-(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;4-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?

The InChIKey is XDNJDCSEHOOLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O.C21H21FN4O2.C14H16FN3O.C9H8N2O2.C7H4BrN.C5H10FN/c1-14-19-11-12-26(18-9-7-17(24-2)8-10-18)22(19)25-13-20(14)21(27)15-3-5-16(23)6-4-15;1-13-17-8-11-26(16-4-2-14(3-5-16)19(23)27)20(17)24-12-18(13)21(28)25-9-6-15(22)7-10-25;1-9-11-2-5-16-13(11)17-8-12(9)14(19)18-6-3-10(15)4-7-18;1-5-6-2-3-10-8(6)11-4-7(5)9(12)13;8-7-3-1-6(5-9)2-4-7;6-5-1-3-7-4-2-5/h7-13,15-16H,3-6H2,1H3;2-5,8,11-12,15H,6-7,9-10H2,1H3,(H2,23,27);2,5,8,10H,3-4,6-7H2,1H3,(H,16,17);2-4H,1H3,(H,10,11)(H,12,13);1-4H;5,7H,1-4H2.

What are the key properties of 4-bromobenzonitrile;(4-fluorocyclohexyl)-[1-(4-isocyanophenyl)-4-methylpyrrolo[2,3-b]pyridin-5-yl]methanone;4-fluoropiperidine;4-[5-(4-fluoropiperidine-1-carbonyl)-4-methylpyrrolo[2,3-b]pyridin-1-yl]benzamide;(4-fluoropiperidin-1-yl)-(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;4-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?

4-bromobenzonitrile;(4-fluorocyclohexyl)-[1-(4-isocyanophenyl)-4-methylpyrrolo[2,3-b]pyridin-5-yl]methanone;4-fluoropiperidine;4-[5-(4-fluoropiperidine-1-carbonyl)-4-methylpyrrolo[2,3-b]pyridin-1-yl]benzamide;(4-fluoropiperidin-1-yl)-(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;4-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid has a molecular weight of 1464.48 g/mol, XLogP of 15.65, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromobenzonitrile;(4-fluorocyclohexyl)-[1-(4-isocyanophenyl)-4-methylpyrrolo[2,3-b]pyridin-5-yl]methanone;4-fluoropiperidine;4-[5-(4-fluoropiperidine-1-carbonyl)-4-methylpyrrolo[2,3-b]pyridin-1-yl]benzamide;(4-fluoropiperidin-1-yl)-(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;4-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 167692434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).