2-(4-fluorophenyl)-N-[5-[[3-(1-hydroxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-2-pyridinyl]-3-oxopyridazine-4-carboxamide

C25H21FN8O4 — CID 146441723

About 2-(4-fluorophenyl)-N-[5-[[3-(1-hydroxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-2-pyridinyl]-3-oxopyridazine-4-carboxamide

2-(4-fluorophenyl)-N-[5-[[3-(1-hydroxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-2-pyridinyl]-3-oxopyridazine-4-carboxamide (PubChem CID 146441723) has the molecular formula C25H21FN8O4 and a molecular weight of 516.49 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[5-[[3-(1-hydroxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-2-pyridinyl]-3-oxopyridazine-4-carboxamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-N-[5-[[3-(1-hydroxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-2-pyridinyl]-3-oxopyridazine-4-carboxamide
• PubChem CID: 146441723
• Molecular Formula: C25H21FN8O4
• Molecular Weight: 516.49 g/mol
• Exact Mass: 516.17
• IUPAC Name: 2-(4-fluorophenyl)-N-[5-[[3-(1-hydroxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-2-pyridinyl]-3-oxopyridazine-4-carboxamide
• SMILES: CC(CO)Nc1n[nH]c2nccc(Oc3ccc(NC(=O)c4ccnn(-c5ccc(F)cc5)c4=O)nc3)c12
• InChI: InChI=1S/C25H21FN8O4/c1-14(13-35)30-23-21-19(9-10-27-22(21)32-33-23)38-17-6-7-20(28-12-17)31-24(36)18-8-11-29-34(25(18)37)16-4-2-15(26)3-5-16/h2-12,14,35H,13H2,1H3,(H,28,31,36)(H2,27,30,32,33)
• InChIKey: XYMCEEUMAWUBOY-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 159.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.49
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[5-[[3-(1-hydroxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-2-pyridinyl]-3-oxopyridazine-4-carboxamide?

The IUPAC name of 2-(4-fluorophenyl)-N-[5-[[3-(1-hydroxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-2-pyridinyl]-3-oxopyridazine-4-carboxamide (CID 146441723) is 2-(4-fluorophenyl)-N-[5-[[3-(1-hydroxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-2-pyridinyl]-3-oxopyridazine-4-carboxamide.

What is the SMILES notation for 2-(4-fluorophenyl)-N-[5-[[3-(1-hydroxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-2-pyridinyl]-3-oxopyridazine-4-carboxamide?

The canonical SMILES for 2-(4-fluorophenyl)-N-[5-[[3-(1-hydroxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-2-pyridinyl]-3-oxopyridazine-4-carboxamide is CC(CO)Nc1n[nH]c2nccc(Oc3ccc(NC(=O)c4ccnn(-c5ccc(F)cc5)c4=O)nc3)c12.

What is the InChIKey of 2-(4-fluorophenyl)-N-[5-[[3-(1-hydroxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-2-pyridinyl]-3-oxopyridazine-4-carboxamide?

The InChIKey is XYMCEEUMAWUBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN8O4/c1-14(13-35)30-23-21-19(9-10-27-22(21)32-33-23)38-17-6-7-20(28-12-17)31-24(36)18-8-11-29-34(25(18)37)16-4-2-15(26)3-5-16/h2-12,14,35H,13H2,1H3,(H,28,31,36)(H2,27,30,32,33).

What are the key properties of 2-(4-fluorophenyl)-N-[5-[[3-(1-hydroxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-2-pyridinyl]-3-oxopyridazine-4-carboxamide?

2-(4-fluorophenyl)-N-[5-[[3-(1-hydroxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-2-pyridinyl]-3-oxopyridazine-4-carboxamide has a molecular weight of 516.49 g/mol, XLogP of 2.88, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-N-[5-[[3-(1-hydroxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-2-pyridinyl]-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 146441723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).