5-fluoro-N-[[2-fluoro-4-[2-[1-[[7-[3-fluoro-4-[[(5-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)amino]methyl]phenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2-benzoxazol-3-amine

C48H35F3N16O — CID 171803391

About 5-fluoro-N-[[2-fluoro-4-[2-[1-[[7-[3-fluoro-4-[[(5-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)amino]methyl]phenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2-benzoxazol-3-amine

5-fluoro-N-[[2-fluoro-4-[2-[1-[[7-[3-fluoro-4-[[(5-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)amino]methyl]phenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2-benzoxazol-3-amine (PubChem CID 171803391) has the molecular formula C48H35F3N16O and a molecular weight of 908.91 g/mol. Its IUPAC name is 5-fluoro-N-[[2-fluoro-4-[2-[1-[[7-[3-fluoro-4-[[(5-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)amino]methyl]phenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2-benzoxazol-3-amine.

Molecular Properties

• Compound Name: 5-fluoro-N-[[2-fluoro-4-[2-[1-[[7-[3-fluoro-4-[[(5-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)amino]methyl]phenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2-benzoxazol-3-amine
• PubChem CID: 171803391
• Molecular Formula: C48H35F3N16O
• Molecular Weight: 908.91 g/mol
• Exact Mass: 908.31
• IUPAC Name: 5-fluoro-N-[[2-fluoro-4-[2-[1-[[7-[3-fluoro-4-[[(5-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)amino]methyl]phenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2-benzoxazol-3-amine
• SMILES: Cc1cnc2[nH]nc(NCc3ccc(-c4cc(Cn5cc(-c6nc7nccc(-c8ccc(CNc9noc%10ccc(F)cc9%10)c(F)c8)c7[nH]6)cn5)nc5nc(-c6cnn(C)c6)[nH]c45)cc3F)c2c1
• InChI: InChI=1S/C48H35F3N16O/c1-24-11-36-44(53-16-24)63-64-45(36)54-17-27-6-4-26(13-38(27)51)34-15-32(58-48-41(34)60-42(62-48)29-19-56-66(2)21-29)23-67-22-30(20-57-67)43-59-40-33(9-10-52-47(40)61-43)25-3-5-28(37(50)12-25)18-55-46-35-14-31(49)7-8-39(35)68-65-46/h3-16,19-22H,17-18,23H2,1-2H3,(H,55,65)(H,52,59,61)(H,58,60,62)(H2,53,54,63,64)
• InChIKey: NBEDNMXBSYCLLI-UHFFFAOYSA-N
• XLogP: 9.24
• TPSA: 210.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	908.91
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[[2-fluoro-4-[2-[1-[[7-[3-fluoro-4-[[(5-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)amino]methyl]phenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2-benzoxazol-3-amine?

The IUPAC name of 5-fluoro-N-[[2-fluoro-4-[2-[1-[[7-[3-fluoro-4-[[(5-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)amino]methyl]phenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2-benzoxazol-3-amine (CID 171803391) is 5-fluoro-N-[[2-fluoro-4-[2-[1-[[7-[3-fluoro-4-[[(5-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)amino]methyl]phenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2-benzoxazol-3-amine.

What is the SMILES notation for 5-fluoro-N-[[2-fluoro-4-[2-[1-[[7-[3-fluoro-4-[[(5-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)amino]methyl]phenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2-benzoxazol-3-amine?

The canonical SMILES for 5-fluoro-N-[[2-fluoro-4-[2-[1-[[7-[3-fluoro-4-[[(5-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)amino]methyl]phenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2-benzoxazol-3-amine is Cc1cnc2[nH]nc(NCc3ccc(-c4cc(Cn5cc(-c6nc7nccc(-c8ccc(CNc9noc%10ccc(F)cc9%10)c(F)c8)c7[nH]6)cn5)nc5nc(-c6cnn(C)c6)[nH]c45)cc3F)c2c1.

What is the InChIKey of 5-fluoro-N-[[2-fluoro-4-[2-[1-[[7-[3-fluoro-4-[[(5-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)amino]methyl]phenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2-benzoxazol-3-amine?

The InChIKey is NBEDNMXBSYCLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H35F3N16O/c1-24-11-36-44(53-16-24)63-64-45(36)54-17-27-6-4-26(13-38(27)51)34-15-32(58-48-41(34)60-42(62-48)29-19-56-66(2)21-29)23-67-22-30(20-57-67)43-59-40-33(9-10-52-47(40)61-43)25-3-5-28(37(50)12-25)18-55-46-35-14-31(49)7-8-39(35)68-65-46/h3-16,19-22H,17-18,23H2,1-2H3,(H,55,65)(H,52,59,61)(H,58,60,62)(H2,53,54,63,64).

What are the key properties of 5-fluoro-N-[[2-fluoro-4-[2-[1-[[7-[3-fluoro-4-[[(5-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)amino]methyl]phenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2-benzoxazol-3-amine?

5-fluoro-N-[[2-fluoro-4-[2-[1-[[7-[3-fluoro-4-[[(5-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)amino]methyl]phenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2-benzoxazol-3-amine has a molecular weight of 908.91 g/mol, XLogP of 9.24, 12 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-N-[[2-fluoro-4-[2-[1-[[7-[3-fluoro-4-[[(5-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)amino]methyl]phenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2-benzoxazol-3-amine is sourced from PubChem (CID 171803391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).