3-[6-fluoro-7-[7-[5-[4-fluoro-3-[7-(furan-3-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-pyridin-3-yl-1H-pyrazolo[5,4-c]pyridin-7-yl]furan-3-yl]-3H-imidazo[4,5-c]pyridin-2-yl]-1a,2-dihydro-1H-azirino[2,3-b][1,7]naphthyridin-5-yl]-N,N-dimethylcyclohepta-1,3,6-trien-1-amine

C48H32F2N14O2 — CID 145037625

About 3-[6-fluoro-7-[7-[5-[4-fluoro-3-[7-(furan-3-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-pyridin-3-yl-1H-pyrazolo[5,4-c]pyridin-7-yl]furan-3-yl]-3H-imidazo[4,5-c]pyridin-2-yl]-1a,2-dihydro-1H-azirino[2,3-b][1,7]naphthyridin-5-yl]-N,N-dimethylcyclohepta-1,3,6-trien-1-amine

3-[6-fluoro-7-[7-[5-[4-fluoro-3-[7-(furan-3-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-pyridin-3-yl-1H-pyrazolo[5,4-c]pyridin-7-yl]furan-3-yl]-3H-imidazo[4,5-c]pyridin-2-yl]-1a,2-dihydro-1H-azirino[2,3-b][1,7]naphthyridin-5-yl]-N,N-dimethylcyclohepta-1,3,6-trien-1-amine (PubChem CID 145037625) has the molecular formula C48H32F2N14O2 and a molecular weight of 874.88 g/mol. Its IUPAC name is 3-[6-fluoro-7-[7-[5-[4-fluoro-3-[7-(furan-3-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-pyridin-3-yl-1H-pyrazolo[5,4-c]pyridin-7-yl]furan-3-yl]-3H-imidazo[4,5-c]pyridin-2-yl]-1a,2-dihydro-1H-azirino[2,3-b][1,7]naphthyridin-5-yl]-N,N-dimethylcyclohepta-1,3,6-trien-1-amine.

Molecular Properties

• Compound Name: 3-[6-fluoro-7-[7-[5-[4-fluoro-3-[7-(furan-3-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-pyridin-3-yl-1H-pyrazolo[5,4-c]pyridin-7-yl]furan-3-yl]-3H-imidazo[4,5-c]pyridin-2-yl]-1a,2-dihydro-1H-azirino[2,3-b][1,7]naphthyridin-5-yl]-N,N-dimethylcyclohepta-1,3,6-trien-1-amine
• PubChem CID: 145037625
• Molecular Formula: C48H32F2N14O2
• Molecular Weight: 874.88 g/mol
• Exact Mass: 874.28
• IUPAC Name: 3-[6-fluoro-7-[7-[5-[4-fluoro-3-[7-(furan-3-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-pyridin-3-yl-1H-pyrazolo[5,4-c]pyridin-7-yl]furan-3-yl]-3H-imidazo[4,5-c]pyridin-2-yl]-1a,2-dihydro-1H-azirino[2,3-b][1,7]naphthyridin-5-yl]-N,N-dimethylcyclohepta-1,3,6-trien-1-amine
• SMILES: CN(C)C1=CC(c2ncc3c(c2F)C(c2nc4c(-c5coc(-c6nc(-c7cccnc7)c(F)c7c(-c8nc9c(-c%10ccoc%10)cncc9[nH]8)n[nH]c67)c5)cncc4[nH]2)=C2NC2N3)=CCC=C1
• InChI: InChI=1S/C48H32F2N14O2/c1-64(2)26-8-4-3-6-22(12-26)38-36(49)33-29(19-54-38)55-47-44(61-47)34(33)46-56-30-17-53-16-28(41(30)59-46)25-13-32(66-21-25)42-43-35(37(50)39(58-42)23-7-5-10-51-14-23)45(63-62-43)48-57-31-18-52-15-27(40(31)60-48)24-9-11-65-20-24/h4-21,47,55,61H,3H2,1-2H3,(H,56,59)(H,57,60)(H,62,63)
• InChIKey: SKBJYTKDIGGKDI-UHFFFAOYSA-N
• XLogP: 8.99
• TPSA: 213.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.88
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-fluoro-7-[7-[5-[4-fluoro-3-[7-(furan-3-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-pyridin-3-yl-1H-pyrazolo[5,4-c]pyridin-7-yl]furan-3-yl]-3H-imidazo[4,5-c]pyridin-2-yl]-1a,2-dihydro-1H-azirino[2,3-b][1,7]naphthyridin-5-yl]-N,N-dimethylcyclohepta-1,3,6-trien-1-amine?

The IUPAC name of 3-[6-fluoro-7-[7-[5-[4-fluoro-3-[7-(furan-3-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-pyridin-3-yl-1H-pyrazolo[5,4-c]pyridin-7-yl]furan-3-yl]-3H-imidazo[4,5-c]pyridin-2-yl]-1a,2-dihydro-1H-azirino[2,3-b][1,7]naphthyridin-5-yl]-N,N-dimethylcyclohepta-1,3,6-trien-1-amine (CID 145037625) is 3-[6-fluoro-7-[7-[5-[4-fluoro-3-[7-(furan-3-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-pyridin-3-yl-1H-pyrazolo[5,4-c]pyridin-7-yl]furan-3-yl]-3H-imidazo[4,5-c]pyridin-2-yl]-1a,2-dihydro-1H-azirino[2,3-b][1,7]naphthyridin-5-yl]-N,N-dimethylcyclohepta-1,3,6-trien-1-amine.

What is the SMILES notation for 3-[6-fluoro-7-[7-[5-[4-fluoro-3-[7-(furan-3-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-pyridin-3-yl-1H-pyrazolo[5,4-c]pyridin-7-yl]furan-3-yl]-3H-imidazo[4,5-c]pyridin-2-yl]-1a,2-dihydro-1H-azirino[2,3-b][1,7]naphthyridin-5-yl]-N,N-dimethylcyclohepta-1,3,6-trien-1-amine?

The canonical SMILES for 3-[6-fluoro-7-[7-[5-[4-fluoro-3-[7-(furan-3-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-pyridin-3-yl-1H-pyrazolo[5,4-c]pyridin-7-yl]furan-3-yl]-3H-imidazo[4,5-c]pyridin-2-yl]-1a,2-dihydro-1H-azirino[2,3-b][1,7]naphthyridin-5-yl]-N,N-dimethylcyclohepta-1,3,6-trien-1-amine is CN(C)C1=CC(c2ncc3c(c2F)C(c2nc4c(-c5coc(-c6nc(-c7cccnc7)c(F)c7c(-c8nc9c(-c%10ccoc%10)cncc9[nH]8)n[nH]c67)c5)cncc4[nH]2)=C2NC2N3)=CCC=C1.

What is the InChIKey of 3-[6-fluoro-7-[7-[5-[4-fluoro-3-[7-(furan-3-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-pyridin-3-yl-1H-pyrazolo[5,4-c]pyridin-7-yl]furan-3-yl]-3H-imidazo[4,5-c]pyridin-2-yl]-1a,2-dihydro-1H-azirino[2,3-b][1,7]naphthyridin-5-yl]-N,N-dimethylcyclohepta-1,3,6-trien-1-amine?

The InChIKey is SKBJYTKDIGGKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32F2N14O2/c1-64(2)26-8-4-3-6-22(12-26)38-36(49)33-29(19-54-38)55-47-44(61-47)34(33)46-56-30-17-53-16-28(41(30)59-46)25-13-32(66-21-25)42-43-35(37(50)39(58-42)23-7-5-10-51-14-23)45(63-62-43)48-57-31-18-52-15-27(40(31)60-48)24-9-11-65-20-24/h4-21,47,55,61H,3H2,1-2H3,(H,56,59)(H,57,60)(H,62,63).

What are the key properties of 3-[6-fluoro-7-[7-[5-[4-fluoro-3-[7-(furan-3-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-pyridin-3-yl-1H-pyrazolo[5,4-c]pyridin-7-yl]furan-3-yl]-3H-imidazo[4,5-c]pyridin-2-yl]-1a,2-dihydro-1H-azirino[2,3-b][1,7]naphthyridin-5-yl]-N,N-dimethylcyclohepta-1,3,6-trien-1-amine?

3-[6-fluoro-7-[7-[5-[4-fluoro-3-[7-(furan-3-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-pyridin-3-yl-1H-pyrazolo[5,4-c]pyridin-7-yl]furan-3-yl]-3H-imidazo[4,5-c]pyridin-2-yl]-1a,2-dihydro-1H-azirino[2,3-b][1,7]naphthyridin-5-yl]-N,N-dimethylcyclohepta-1,3,6-trien-1-amine has a molecular weight of 874.88 g/mol, XLogP of 8.99, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-fluoro-7-[7-[5-[4-fluoro-3-[7-(furan-3-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-pyridin-3-yl-1H-pyrazolo[5,4-c]pyridin-7-yl]furan-3-yl]-3H-imidazo[4,5-c]pyridin-2-yl]-1a,2-dihydro-1H-azirino[2,3-b][1,7]naphthyridin-5-yl]-N,N-dimethylcyclohepta-1,3,6-trien-1-amine is sourced from PubChem (CID 145037625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).