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

C31H23F2N7O4 — CID 146432494

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

N-[3-fluoro-4-[[3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide (PubChem CID 146432494) has the molecular formula C31H23F2N7O4 and a molecular weight of 595.57 g/mol. Its IUPAC name is N-[3-fluoro-4-[[3-[[(1R)-2-hydroxy-1-phenylethyl]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-[[(1R)-2-hydroxy-1-phenylethyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
• PubChem CID: 146432494
• Molecular Formula: C31H23F2N7O4
• Molecular Weight: 595.57 g/mol
• Exact Mass: 595.18
• IUPAC Name: N-[3-fluoro-4-[[3-[[(1R)-2-hydroxy-1-phenylethyl]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(N[C@@H](CO)c4ccccc4)c23)c(F)c1)c1ccnn(-c2ccc(F)cc2)c1=O
• InChI: InChI=1S/C31H23F2N7O4/c32-19-6-9-21(10-7-19)40-31(43)22(12-15-35-40)30(42)36-20-8-11-25(23(33)16-20)44-26-13-14-34-28-27(26)29(39-38-28)37-24(17-41)18-4-2-1-3-5-18/h1-16,24,41H,17H2,(H,36,42)(H2,34,37,38,39)/t24-/m0/s1
• InChIKey: KRDAQOYGJJSWLG-DEOSSOPVSA-N
• XLogP: 4.97
• TPSA: 147.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.57
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[[3-[[(1R)-2-hydroxy-1-phenylethyl]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-[[(1R)-2-hydroxy-1-phenylethyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide (CID 146432494) is N-[3-fluoro-4-[[3-[[(1R)-2-hydroxy-1-phenylethyl]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-[[(1R)-2-hydroxy-1-phenylethyl]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-[[(1R)-2-hydroxy-1-phenylethyl]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(N[C@@H](CO)c4ccccc4)c23)c(F)c1)c1ccnn(-c2ccc(F)cc2)c1=O.

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

The InChIKey is KRDAQOYGJJSWLG-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H23F2N7O4/c32-19-6-9-21(10-7-19)40-31(43)22(12-15-35-40)30(42)36-20-8-11-25(23(33)16-20)44-26-13-14-34-28-27(26)29(39-38-28)37-24(17-41)18-4-2-1-3-5-18/h1-16,24,41H,17H2,(H,36,42)(H2,34,37,38,39)/t24-/m0/s1.

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

N-[3-fluoro-4-[[3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide has a molecular weight of 595.57 g/mol, XLogP of 4.97, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[[3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 146432494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).