N-[4-[6-fluoro-5-(3-methoxypropoxy)-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide

C32H26FN5O3 — CID 15941223

About N-[4-[6-fluoro-5-(3-methoxypropoxy)-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide

N-[4-[6-fluoro-5-(3-methoxypropoxy)-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide (PubChem CID 15941223) has the molecular formula C32H26FN5O3 and a molecular weight of 547.59 g/mol. Its IUPAC name is N-[4-[6-fluoro-5-(3-methoxypropoxy)-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[6-fluoro-5-(3-methoxypropoxy)-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide
• PubChem CID: 15941223
• Molecular Formula: C32H26FN5O3
• Molecular Weight: 547.59 g/mol
• Exact Mass: 547.20
• IUPAC Name: N-[4-[6-fluoro-5-(3-methoxypropoxy)-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide
• SMILES: COCCCOc1cc2nc(-c3cccc4c3-c3ccccc3C4NC(=O)c3ccnc4[nH]ccc34)[nH]c2cc1F
• InChI: InChI=1S/C32H26FN5O3/c1-40-14-5-15-41-27-17-26-25(16-24(27)33)36-31(37-26)23-9-4-8-22-28(23)18-6-2-3-7-19(18)29(22)38-32(39)21-11-13-35-30-20(21)10-12-34-30/h2-4,6-13,16-17,29H,5,14-15H2,1H3,(H,34,35)(H,36,37)(H,38,39)
• InChIKey: PRURLKIITLDOJK-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 104.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.59
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-fluoro-5-(3-methoxypropoxy)-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide?

The IUPAC name of N-[4-[6-fluoro-5-(3-methoxypropoxy)-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide (CID 15941223) is N-[4-[6-fluoro-5-(3-methoxypropoxy)-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide.

What is the SMILES notation for N-[4-[6-fluoro-5-(3-methoxypropoxy)-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide?

The canonical SMILES for N-[4-[6-fluoro-5-(3-methoxypropoxy)-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide is COCCCOc1cc2nc(-c3cccc4c3-c3ccccc3C4NC(=O)c3ccnc4[nH]ccc34)[nH]c2cc1F.

What is the InChIKey of N-[4-[6-fluoro-5-(3-methoxypropoxy)-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide?

The InChIKey is PRURLKIITLDOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26FN5O3/c1-40-14-5-15-41-27-17-26-25(16-24(27)33)36-31(37-26)23-9-4-8-22-28(23)18-6-2-3-7-19(18)29(22)38-32(39)21-11-13-35-30-20(21)10-12-34-30/h2-4,6-13,16-17,29H,5,14-15H2,1H3,(H,34,35)(H,36,37)(H,38,39).

What are the key properties of N-[4-[6-fluoro-5-(3-methoxypropoxy)-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide?

N-[4-[6-fluoro-5-(3-methoxypropoxy)-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide has a molecular weight of 547.59 g/mol, XLogP of 6.16, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[6-fluoro-5-(3-methoxypropoxy)-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide is sourced from PubChem (CID 15941223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).