N-[3-fluoro-4-[[3-[(2-hydroxy-1-pyridin-3-ylethyl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide

C30H22F2N8O4 — CID 146432402

About N-[3-fluoro-4-[[3-[(2-hydroxy-1-pyridin-3-ylethyl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide

N-[3-fluoro-4-[[3-[(2-hydroxy-1-pyridin-3-ylethyl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide (PubChem CID 146432402) has the molecular formula C30H22F2N8O4 and a molecular weight of 596.55 g/mol. Its IUPAC name is N-[3-fluoro-4-[[3-[(2-hydroxy-1-pyridin-3-ylethyl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[[3-[(2-hydroxy-1-pyridin-3-ylethyl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
• PubChem CID: 146432402
• Molecular Formula: C30H22F2N8O4
• Molecular Weight: 596.55 g/mol
• Exact Mass: 596.17
• IUPAC Name: N-[3-fluoro-4-[[3-[(2-hydroxy-1-pyridin-3-ylethyl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
• SMILES: O=C(Nc1ccc(Oc2ccnc3[nH]nc(NC(CO)c4cccnc4)c23)c(F)c1)c1ccnn(-c2ccc(F)cc2)c1=O
• InChI: InChI=1S/C30H22F2N8O4/c31-18-3-6-20(7-4-18)40-30(43)21(9-13-35-40)29(42)36-19-5-8-24(22(32)14-19)44-25-10-12-34-27-26(25)28(39-38-27)37-23(16-41)17-2-1-11-33-15-17/h1-15,23,41H,16H2,(H,36,42)(H2,34,37,38,39)
• InChIKey: VZLLDCSDQXINTE-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 159.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.55
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[[3-[(2-hydroxy-1-pyridin-3-ylethyl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?

The IUPAC name of N-[3-fluoro-4-[[3-[(2-hydroxy-1-pyridin-3-ylethyl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide (CID 146432402) is N-[3-fluoro-4-[[3-[(2-hydroxy-1-pyridin-3-ylethyl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide.

What is the SMILES notation for N-[3-fluoro-4-[[3-[(2-hydroxy-1-pyridin-3-ylethyl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?

The canonical SMILES for N-[3-fluoro-4-[[3-[(2-hydroxy-1-pyridin-3-ylethyl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide is O=C(Nc1ccc(Oc2ccnc3[nH]nc(NC(CO)c4cccnc4)c23)c(F)c1)c1ccnn(-c2ccc(F)cc2)c1=O.

What is the InChIKey of N-[3-fluoro-4-[[3-[(2-hydroxy-1-pyridin-3-ylethyl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?

The InChIKey is VZLLDCSDQXINTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F2N8O4/c31-18-3-6-20(7-4-18)40-30(43)21(9-13-35-40)29(42)36-19-5-8-24(22(32)14-19)44-25-10-12-34-27-26(25)28(39-38-27)37-23(16-41)17-2-1-11-33-15-17/h1-15,23,41H,16H2,(H,36,42)(H2,34,37,38,39).

What are the key properties of N-[3-fluoro-4-[[3-[(2-hydroxy-1-pyridin-3-ylethyl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?

N-[3-fluoro-4-[[3-[(2-hydroxy-1-pyridin-3-ylethyl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide has a molecular weight of 596.55 g/mol, XLogP of 4.37, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[[3-[(2-hydroxy-1-pyridin-3-ylethyl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 146432402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).