2-bromo-N-[4-(3H-imidazo[4,5-c]pyridin-2-yl)-9H-fluoren-9-yl]pyridine-4-carboxamide;1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid

C33H22BrN7O3 — CID 159408888

About 2-bromo-N-[4-(3H-imidazo[4,5-c]pyridin-2-yl)-9H-fluoren-9-yl]pyridine-4-carboxamide;1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid

2-bromo-N-[4-(3H-imidazo[4,5-c]pyridin-2-yl)-9H-fluoren-9-yl]pyridine-4-carboxamide;1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid (PubChem CID 159408888) has the molecular formula C33H22BrN7O3 and a molecular weight of 644.49 g/mol. Its IUPAC name is 2-bromo-N-[4-(3H-imidazo[4,5-c]pyridin-2-yl)-9H-fluoren-9-yl]pyridine-4-carboxamide;1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-bromo-N-[4-(3H-imidazo[4,5-c]pyridin-2-yl)-9H-fluoren-9-yl]pyridine-4-carboxamide;1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
• PubChem CID: 159408888
• Molecular Formula: C33H22BrN7O3
• Molecular Weight: 644.49 g/mol
• Exact Mass: 643.10
• IUPAC Name: 2-bromo-N-[4-(3H-imidazo[4,5-c]pyridin-2-yl)-9H-fluoren-9-yl]pyridine-4-carboxamide;1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
• SMILES: O=C(NC1c2ccccc2-c2c(-c3nc4ccncc4[nH]3)cccc21)c1ccnc(Br)c1.O=C(O)c1c[nH]c2ncccc12
• InChI: InChI=1S/C25H16BrN5O.C8H6N2O2/c26-21-12-14(8-11-28-21)25(32)31-23-16-5-2-1-4-15(16)22-17(23)6-3-7-18(22)24-29-19-9-10-27-13-20(19)30-24;11-8(12)6-4-10-7-5(6)2-1-3-9-7/h1-13,23H,(H,29,30)(H,31,32);1-4H,(H,9,10)(H,11,12)
• InChIKey: LOHYORWZDUJWFG-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 149.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.49
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-(3H-imidazo[4,5-c]pyridin-2-yl)-9H-fluoren-9-yl]pyridine-4-carboxamide;1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid?

The IUPAC name of 2-bromo-N-[4-(3H-imidazo[4,5-c]pyridin-2-yl)-9H-fluoren-9-yl]pyridine-4-carboxamide;1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid (CID 159408888) is 2-bromo-N-[4-(3H-imidazo[4,5-c]pyridin-2-yl)-9H-fluoren-9-yl]pyridine-4-carboxamide;1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid.

What is the SMILES notation for 2-bromo-N-[4-(3H-imidazo[4,5-c]pyridin-2-yl)-9H-fluoren-9-yl]pyridine-4-carboxamide;1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid?

The canonical SMILES for 2-bromo-N-[4-(3H-imidazo[4,5-c]pyridin-2-yl)-9H-fluoren-9-yl]pyridine-4-carboxamide;1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid is O=C(NC1c2ccccc2-c2c(-c3nc4ccncc4[nH]3)cccc21)c1ccnc(Br)c1.O=C(O)c1c[nH]c2ncccc12.

What is the InChIKey of 2-bromo-N-[4-(3H-imidazo[4,5-c]pyridin-2-yl)-9H-fluoren-9-yl]pyridine-4-carboxamide;1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid?

The InChIKey is LOHYORWZDUJWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16BrN5O.C8H6N2O2/c26-21-12-14(8-11-28-21)25(32)31-23-16-5-2-1-4-15(16)22-17(23)6-3-7-18(22)24-29-19-9-10-27-13-20(19)30-24;11-8(12)6-4-10-7-5(6)2-1-3-9-7/h1-13,23H,(H,29,30)(H,31,32);1-4H,(H,9,10)(H,11,12).

What are the key properties of 2-bromo-N-[4-(3H-imidazo[4,5-c]pyridin-2-yl)-9H-fluoren-9-yl]pyridine-4-carboxamide;1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid?

2-bromo-N-[4-(3H-imidazo[4,5-c]pyridin-2-yl)-9H-fluoren-9-yl]pyridine-4-carboxamide;1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid has a molecular weight of 644.49 g/mol, XLogP of 6.54, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-[4-(3H-imidazo[4,5-c]pyridin-2-yl)-9H-fluoren-9-yl]pyridine-4-carboxamide;1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 159408888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).