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

C27H25FN8O4 — CID 146425657

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

2-(4-fluorophenyl)-N-[5-[[3-[(1-methoxy-2-methylpropan-2-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-2-pyridinyl]-3-oxopyridazine-4-carboxamide (PubChem CID 146425657) has the molecular formula C27H25FN8O4 and a molecular weight of 544.55 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[5-[[3-[(1-methoxy-2-methylpropan-2-yl)amino]-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-methoxy-2-methylpropan-2-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-2-pyridinyl]-3-oxopyridazine-4-carboxamide
• PubChem CID: 146425657
• Molecular Formula: C27H25FN8O4
• Molecular Weight: 544.55 g/mol
• Exact Mass: 544.20
• IUPAC Name: 2-(4-fluorophenyl)-N-[5-[[3-[(1-methoxy-2-methylpropan-2-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-2-pyridinyl]-3-oxopyridazine-4-carboxamide
• SMILES: COCC(C)(C)Nc1n[nH]c2nccc(Oc3ccc(NC(=O)c4ccnn(-c5ccc(F)cc5)c4=O)nc3)c12
• InChI: InChI=1S/C27H25FN8O4/c1-27(2,15-39-3)33-24-22-20(11-12-29-23(22)34-35-24)40-18-8-9-21(30-14-18)32-25(37)19-10-13-31-36(26(19)38)17-6-4-16(28)5-7-17/h4-14H,15H2,1-3H3,(H,30,32,37)(H2,29,33,34,35)
• InChIKey: VMTOTVNHJQDSLG-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 148.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.55
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[5-[[3-[(1-methoxy-2-methylpropan-2-yl)amino]-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-methoxy-2-methylpropan-2-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-2-pyridinyl]-3-oxopyridazine-4-carboxamide (CID 146425657) is 2-(4-fluorophenyl)-N-[5-[[3-[(1-methoxy-2-methylpropan-2-yl)amino]-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-methoxy-2-methylpropan-2-yl)amino]-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-methoxy-2-methylpropan-2-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-2-pyridinyl]-3-oxopyridazine-4-carboxamide is COCC(C)(C)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-methoxy-2-methylpropan-2-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-2-pyridinyl]-3-oxopyridazine-4-carboxamide?

The InChIKey is VMTOTVNHJQDSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN8O4/c1-27(2,15-39-3)33-24-22-20(11-12-29-23(22)34-35-24)40-18-8-9-21(30-14-18)32-25(37)19-10-13-31-36(26(19)38)17-6-4-16(28)5-7-17/h4-14H,15H2,1-3H3,(H,30,32,37)(H2,29,33,34,35).

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

2-(4-fluorophenyl)-N-[5-[[3-[(1-methoxy-2-methylpropan-2-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-2-pyridinyl]-3-oxopyridazine-4-carboxamide has a molecular weight of 544.55 g/mol, XLogP of 3.92, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-N-[5-[[3-[(1-methoxy-2-methylpropan-2-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-2-pyridinyl]-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 146425657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).