5-[3-[4-[5-[5-(1-azabicyclo[4.1.0]hepta-2,4-dien-3-yl)-4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-c]pyridin-7-yl]furan-3-yl]-1H-benzimidazol-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-N,N-dimethylpyridin-3-amine

C47H31F2N13O2 — CID 145033221

About 5-[3-[4-[5-[5-(1-azabicyclo[4.1.0]hepta-2,4-dien-3-yl)-4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-c]pyridin-7-yl]furan-3-yl]-1H-benzimidazol-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-N,N-dimethylpyridin-3-amine

5-[3-[4-[5-[5-(1-azabicyclo[4.1.0]hepta-2,4-dien-3-yl)-4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-c]pyridin-7-yl]furan-3-yl]-1H-benzimidazol-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-N,N-dimethylpyridin-3-amine (PubChem CID 145033221) has the molecular formula C47H31F2N13O2 and a molecular weight of 847.85 g/mol. Its IUPAC name is 5-[3-[4-[5-[5-(1-azabicyclo[4.1.0]hepta-2,4-dien-3-yl)-4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-c]pyridin-7-yl]furan-3-yl]-1H-benzimidazol-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-N,N-dimethylpyridin-3-amine.

Molecular Properties

• Compound Name: 5-[3-[4-[5-[5-(1-azabicyclo[4.1.0]hepta-2,4-dien-3-yl)-4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-c]pyridin-7-yl]furan-3-yl]-1H-benzimidazol-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-N,N-dimethylpyridin-3-amine
• PubChem CID: 145033221
• Molecular Formula: C47H31F2N13O2
• Molecular Weight: 847.85 g/mol
• Exact Mass: 847.27
• IUPAC Name: 5-[3-[4-[5-[5-(1-azabicyclo[4.1.0]hepta-2,4-dien-3-yl)-4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-c]pyridin-7-yl]furan-3-yl]-1H-benzimidazol-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-N,N-dimethylpyridin-3-amine
• SMILES: CN(C)c1cncc(-c2ncc3[nH]nc(-c4nc5c(-c6coc(-c7nc(C8=CN9CC9C=C8)c(F)c8c(-c9nc%10c(-c%11ccoc%11)cccc%10[nH]9)n[nH]c78)c6)cccc5[nH]4)c3c2F)c1
• InChI: InChI=1S/C47H31F2N13O2/c1-61(2)27-13-24(15-50-16-27)38-36(48)34-32(17-51-38)57-59-44(34)46-52-31-8-4-6-29(41(31)56-46)25-14-33(64-21-25)42-43-35(37(49)39(54-42)22-9-10-26-19-62(26)18-22)45(60-58-43)47-53-30-7-3-5-28(40(30)55-47)23-11-12-63-20-23/h3-18,20-21,26H,19H2,1-2H3,(H,52,56)(H,53,55)(H,57,59)(H,58,60)
• InChIKey: YUOLRPAXTZKTNO-UHFFFAOYSA-N
• XLogP: 9.50
• TPSA: 185.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.85
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[5-[5-(1-azabicyclo[4.1.0]hepta-2,4-dien-3-yl)-4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-c]pyridin-7-yl]furan-3-yl]-1H-benzimidazol-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-N,N-dimethylpyridin-3-amine?

The IUPAC name of 5-[3-[4-[5-[5-(1-azabicyclo[4.1.0]hepta-2,4-dien-3-yl)-4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-c]pyridin-7-yl]furan-3-yl]-1H-benzimidazol-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-N,N-dimethylpyridin-3-amine (CID 145033221) is 5-[3-[4-[5-[5-(1-azabicyclo[4.1.0]hepta-2,4-dien-3-yl)-4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-c]pyridin-7-yl]furan-3-yl]-1H-benzimidazol-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-N,N-dimethylpyridin-3-amine.

What is the SMILES notation for 5-[3-[4-[5-[5-(1-azabicyclo[4.1.0]hepta-2,4-dien-3-yl)-4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-c]pyridin-7-yl]furan-3-yl]-1H-benzimidazol-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-N,N-dimethylpyridin-3-amine?

The canonical SMILES for 5-[3-[4-[5-[5-(1-azabicyclo[4.1.0]hepta-2,4-dien-3-yl)-4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-c]pyridin-7-yl]furan-3-yl]-1H-benzimidazol-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-N,N-dimethylpyridin-3-amine is CN(C)c1cncc(-c2ncc3[nH]nc(-c4nc5c(-c6coc(-c7nc(C8=CN9CC9C=C8)c(F)c8c(-c9nc%10c(-c%11ccoc%11)cccc%10[nH]9)n[nH]c78)c6)cccc5[nH]4)c3c2F)c1.

What is the InChIKey of 5-[3-[4-[5-[5-(1-azabicyclo[4.1.0]hepta-2,4-dien-3-yl)-4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-c]pyridin-7-yl]furan-3-yl]-1H-benzimidazol-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-N,N-dimethylpyridin-3-amine?

The InChIKey is YUOLRPAXTZKTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31F2N13O2/c1-61(2)27-13-24(15-50-16-27)38-36(48)34-32(17-51-38)57-59-44(34)46-52-31-8-4-6-29(41(31)56-46)25-14-33(64-21-25)42-43-35(37(49)39(54-42)22-9-10-26-19-62(26)18-22)45(60-58-43)47-53-30-7-3-5-28(40(30)55-47)23-11-12-63-20-23/h3-18,20-21,26H,19H2,1-2H3,(H,52,56)(H,53,55)(H,57,59)(H,58,60).

What are the key properties of 5-[3-[4-[5-[5-(1-azabicyclo[4.1.0]hepta-2,4-dien-3-yl)-4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-c]pyridin-7-yl]furan-3-yl]-1H-benzimidazol-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-N,N-dimethylpyridin-3-amine?

5-[3-[4-[5-[5-(1-azabicyclo[4.1.0]hepta-2,4-dien-3-yl)-4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-c]pyridin-7-yl]furan-3-yl]-1H-benzimidazol-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-N,N-dimethylpyridin-3-amine has a molecular weight of 847.85 g/mol, XLogP of 9.50, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-[5-[5-(1-azabicyclo[4.1.0]hepta-2,4-dien-3-yl)-4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-c]pyridin-7-yl]furan-3-yl]-1H-benzimidazol-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-N,N-dimethylpyridin-3-amine is sourced from PubChem (CID 145033221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).