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

C28H23F2N7O5 — CID 67220931

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

N-[3-fluoro-4-[[3-(3-hydroxypiperidin-4-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide (PubChem CID 67220931) has the molecular formula C28H23F2N7O5 and a molecular weight of 575.53 g/mol. Its IUPAC name is N-[3-fluoro-4-[[3-(3-hydroxypiperidin-4-yl)oxy-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-(3-hydroxypiperidin-4-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
• PubChem CID: 67220931
• Molecular Formula: C28H23F2N7O5
• Molecular Weight: 575.53 g/mol
• Exact Mass: 575.17
• IUPAC Name: N-[3-fluoro-4-[[3-(3-hydroxypiperidin-4-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
• SMILES: O=C(Nc1ccc(Oc2ccnc3[nH]nc(OC4CCNCC4O)c23)c(F)c1)c1ccnn(-c2ccc(F)cc2)c1=O
• InChI: InChI=1S/C28H23F2N7O5/c29-15-1-4-17(5-2-15)37-28(40)18(7-12-33-37)26(39)34-16-3-6-21(19(30)13-16)41-23-9-11-32-25-24(23)27(36-35-25)42-22-8-10-31-14-20(22)38/h1-7,9,11-13,20,22,31,38H,8,10,14H2,(H,34,39)(H,32,35,36)
• InChIKey: DRHAABQMJSSVHA-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 156.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.53
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[[3-(3-hydroxypiperidin-4-yl)oxy-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-(3-hydroxypiperidin-4-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide (CID 67220931) is N-[3-fluoro-4-[[3-(3-hydroxypiperidin-4-yl)oxy-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-(3-hydroxypiperidin-4-yl)oxy-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-(3-hydroxypiperidin-4-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide is O=C(Nc1ccc(Oc2ccnc3[nH]nc(OC4CCNCC4O)c23)c(F)c1)c1ccnn(-c2ccc(F)cc2)c1=O.

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

The InChIKey is DRHAABQMJSSVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N7O5/c29-15-1-4-17(5-2-15)37-28(40)18(7-12-33-37)26(39)34-16-3-6-21(19(30)13-16)41-23-9-11-32-25-24(23)27(36-35-25)42-22-8-10-31-14-20(22)38/h1-7,9,11-13,20,22,31,38H,8,10,14H2,(H,34,39)(H,32,35,36).

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

N-[3-fluoro-4-[[3-(3-hydroxypiperidin-4-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide has a molecular weight of 575.53 g/mol, XLogP of 2.93, 7 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-(3-hydroxypiperidin-4-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 67220931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).