1-bromo-4-isocyanobenzene;3-fluoropyrrolidine;(3-fluoropyrrolidin-1-yl)-[1-(4-isocyanophenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;(3-fluoropyrrolidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid

C50H45BrF3N11O4 — CID 164985557

About 1-bromo-4-isocyanobenzene;3-fluoropyrrolidine;(3-fluoropyrrolidin-1-yl)-[1-(4-isocyanophenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;(3-fluoropyrrolidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid

1-bromo-4-isocyanobenzene;3-fluoropyrrolidine;(3-fluoropyrrolidin-1-yl)-[1-(4-isocyanophenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;(3-fluoropyrrolidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (PubChem CID 164985557) has the molecular formula C50H45BrF3N11O4 and a molecular weight of 1000.88 g/mol. Its IUPAC name is 1-bromo-4-isocyanobenzene;3-fluoropyrrolidine;(3-fluoropyrrolidin-1-yl)-[1-(4-isocyanophenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;(3-fluoropyrrolidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 1-bromo-4-isocyanobenzene;3-fluoropyrrolidine;(3-fluoropyrrolidin-1-yl)-[1-(4-isocyanophenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;(3-fluoropyrrolidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
• PubChem CID: 164985557
• Molecular Formula: C50H45BrF3N11O4
• Molecular Weight: 1000.88 g/mol
• Exact Mass: 999.28
• IUPAC Name: 1-bromo-4-isocyanobenzene;3-fluoropyrrolidine;(3-fluoropyrrolidin-1-yl)-[1-(4-isocyanophenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;(3-fluoropyrrolidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
• SMILES: FC1CCNC1.O=C(O)c1cnc2[nH]ccc2c1.O=C(c1cnc2[nH]ccc2c1)N1CCC(F)C1.[C-]#[N+]c1ccc(-n2ccc3cc(C(=O)N4CCC(F)C4)cnc32)cc1.[C-]#[N+]c1ccc(Br)cc1
• InChI: InChI=1S/C19H15FN4O.C12H12FN3O.C8H6N2O2.C7H4BrN.C4H8FN/c1-21-16-2-4-17(5-3-16)24-9-6-13-10-14(11-22-18(13)24)19(25)23-8-7-15(20)12-23;13-10-2-4-16(7-10)12(17)9-5-8-1-3-14-11(8)15-6-9;11-8(12)6-3-5-1-2-9-7(5)10-4-6;1-9-7-4-2-6(8)3-5-7;5-4-1-2-6-3-4/h2-6,9-11,15H,7-8,12H2;1,3,5-6,10H,2,4,7H2,(H,14,15);1-4H,(H,9,10)(H,11,12);2-5H;4,6H,1-3H2
• InChIKey: GCMBCTFJIDAKFF-UHFFFAOYSA-N
• XLogP: 10.09
• TPSA: 173.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1000.88
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-isocyanobenzene;3-fluoropyrrolidine;(3-fluoropyrrolidin-1-yl)-[1-(4-isocyanophenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;(3-fluoropyrrolidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?

The IUPAC name of 1-bromo-4-isocyanobenzene;3-fluoropyrrolidine;(3-fluoropyrrolidin-1-yl)-[1-(4-isocyanophenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;(3-fluoropyrrolidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (CID 164985557) is 1-bromo-4-isocyanobenzene;3-fluoropyrrolidine;(3-fluoropyrrolidin-1-yl)-[1-(4-isocyanophenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;(3-fluoropyrrolidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.

What is the SMILES notation for 1-bromo-4-isocyanobenzene;3-fluoropyrrolidine;(3-fluoropyrrolidin-1-yl)-[1-(4-isocyanophenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;(3-fluoropyrrolidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?

The canonical SMILES for 1-bromo-4-isocyanobenzene;3-fluoropyrrolidine;(3-fluoropyrrolidin-1-yl)-[1-(4-isocyanophenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;(3-fluoropyrrolidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is FC1CCNC1.O=C(O)c1cnc2[nH]ccc2c1.O=C(c1cnc2[nH]ccc2c1)N1CCC(F)C1.[C-]#[N+]c1ccc(-n2ccc3cc(C(=O)N4CCC(F)C4)cnc32)cc1.[C-]#[N+]c1ccc(Br)cc1.

What is the InChIKey of 1-bromo-4-isocyanobenzene;3-fluoropyrrolidine;(3-fluoropyrrolidin-1-yl)-[1-(4-isocyanophenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;(3-fluoropyrrolidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?

The InChIKey is GCMBCTFJIDAKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4O.C12H12FN3O.C8H6N2O2.C7H4BrN.C4H8FN/c1-21-16-2-4-17(5-3-16)24-9-6-13-10-14(11-22-18(13)24)19(25)23-8-7-15(20)12-23;13-10-2-4-16(7-10)12(17)9-5-8-1-3-14-11(8)15-6-9;11-8(12)6-3-5-1-2-9-7(5)10-4-6;1-9-7-4-2-6(8)3-5-7;5-4-1-2-6-3-4/h2-6,9-11,15H,7-8,12H2;1,3,5-6,10H,2,4,7H2,(H,14,15);1-4H,(H,9,10)(H,11,12);2-5H;4,6H,1-3H2.

What are the key properties of 1-bromo-4-isocyanobenzene;3-fluoropyrrolidine;(3-fluoropyrrolidin-1-yl)-[1-(4-isocyanophenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;(3-fluoropyrrolidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?

1-bromo-4-isocyanobenzene;3-fluoropyrrolidine;(3-fluoropyrrolidin-1-yl)-[1-(4-isocyanophenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;(3-fluoropyrrolidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid has a molecular weight of 1000.88 g/mol, XLogP of 10.09, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-4-isocyanobenzene;3-fluoropyrrolidine;(3-fluoropyrrolidin-1-yl)-[1-(4-isocyanophenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;(3-fluoropyrrolidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 164985557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).