N-[4-[[3-[(1-ethylpiperidin-4-yl)methoxy]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;dihydrochloride

C31H31Cl2F2N7O4 — CID 25253074

About N-[4-[[3-[(1-ethylpiperidin-4-yl)methoxy]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;dihydrochloride

N-[4-[[3-[(1-ethylpiperidin-4-yl)methoxy]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;dihydrochloride (PubChem CID 25253074) has the molecular formula C31H31Cl2F2N7O4 and a molecular weight of 674.54 g/mol. Its IUPAC name is N-[4-[[3-[(1-ethylpiperidin-4-yl)methoxy]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: N-[4-[[3-[(1-ethylpiperidin-4-yl)methoxy]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;dihydrochloride
• PubChem CID: 25253074
• Molecular Formula: C31H31Cl2F2N7O4
• Molecular Weight: 674.54 g/mol
• Exact Mass: 673.18
• IUPAC Name: N-[4-[[3-[(1-ethylpiperidin-4-yl)methoxy]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;dihydrochloride
• SMILES: CCN1CCC(COc2n[nH]c3nccc(Oc4ccc(NC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)c23)CC1.Cl.Cl
• InChI: InChI=1S/C31H29F2N7O4.2ClH/c1-2-39-15-11-19(12-16-39)18-43-30-27-26(10-13-34-28(27)37-38-30)44-25-8-5-21(17-24(25)33)36-29(41)23-9-14-35-40(31(23)42)22-6-3-20(32)4-7-22;;/h3-10,13-14,17,19H,2,11-12,15-16,18H2,1H3,(H,36,41)(H,34,37,38);2*1H
• InChIKey: GJSOTNRUJVOJJV-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 127.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.54
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[(1-ethylpiperidin-4-yl)methoxy]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;dihydrochloride?

The IUPAC name of N-[4-[[3-[(1-ethylpiperidin-4-yl)methoxy]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;dihydrochloride (CID 25253074) is N-[4-[[3-[(1-ethylpiperidin-4-yl)methoxy]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;dihydrochloride.

What is the SMILES notation for N-[4-[[3-[(1-ethylpiperidin-4-yl)methoxy]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;dihydrochloride?

The canonical SMILES for N-[4-[[3-[(1-ethylpiperidin-4-yl)methoxy]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;dihydrochloride is CCN1CCC(COc2n[nH]c3nccc(Oc4ccc(NC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)c23)CC1.Cl.Cl.

What is the InChIKey of N-[4-[[3-[(1-ethylpiperidin-4-yl)methoxy]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;dihydrochloride?

The InChIKey is GJSOTNRUJVOJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2N7O4.2ClH/c1-2-39-15-11-19(12-16-39)18-43-30-27-26(10-13-34-28(27)37-38-30)44-25-8-5-21(17-24(25)33)36-29(41)23-9-14-35-40(31(23)42)22-6-3-20(32)4-7-22;;/h3-10,13-14,17,19H,2,11-12,15-16,18H2,1H3,(H,36,41)(H,34,37,38);2*1H.

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

N-[4-[[3-[(1-ethylpiperidin-4-yl)methoxy]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;dihydrochloride has a molecular weight of 674.54 g/mol, XLogP of 5.78, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[3-[(1-ethylpiperidin-4-yl)methoxy]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;dihydrochloride is sourced from PubChem (CID 25253074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).