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

C33H29FN6O2 — CID 15941222

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

N-[4-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide (PubChem CID 15941222) has the molecular formula C33H29FN6O2 and a molecular weight of 560.63 g/mol. Its IUPAC name is N-[4-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide
• PubChem CID: 15941222
• Molecular Formula: C33H29FN6O2
• Molecular Weight: 560.63 g/mol
• Exact Mass: 560.23
• IUPAC Name: N-[4-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide
• SMILES: CN(C)CCCOc1cc2nc(-c3cccc4c3-c3ccccc3C4NC(=O)c3ccnc4[nH]ccc34)[nH]c2cc1F
• InChI: InChI=1S/C33H29FN6O2/c1-40(2)15-6-16-42-28-18-27-26(17-25(28)34)37-32(38-27)24-10-5-9-23-29(24)19-7-3-4-8-20(19)30(23)39-33(41)22-12-14-36-31-21(22)11-13-35-31/h3-5,7-14,17-18,30H,6,15-16H2,1-2H3,(H,35,36)(H,37,38)(H,39,41)
• InChIKey: AAYZXVNBXDRXAJ-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 98.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.63
LogP ≤ 5	6.08
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-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide?

The IUPAC name of N-[4-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide (CID 15941222) is N-[4-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide.

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

The canonical SMILES for N-[4-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide is CN(C)CCCOc1cc2nc(-c3cccc4c3-c3ccccc3C4NC(=O)c3ccnc4[nH]ccc34)[nH]c2cc1F.

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

The InChIKey is AAYZXVNBXDRXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN6O2/c1-40(2)15-6-16-42-28-18-27-26(17-25(28)34)37-32(38-27)24-10-5-9-23-29(24)19-7-3-4-8-20(19)30(23)39-33(41)22-12-14-36-31-21(22)11-13-35-31/h3-5,7-14,17-18,30H,6,15-16H2,1-2H3,(H,35,36)(H,37,38)(H,39,41).

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

N-[4-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide has a molecular weight of 560.63 g/mol, XLogP of 6.08, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide is sourced from PubChem (CID 15941222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).