N-[3-fluoro-4-[3-[4-(2-methoxyethyl)piperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide

C38H36F2N8O5 — CID 68513921

About N-[3-fluoro-4-[3-[4-(2-methoxyethyl)piperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide

N-[3-fluoro-4-[3-[4-(2-methoxyethyl)piperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide (PubChem CID 68513921) has the molecular formula C38H36F2N8O5 and a molecular weight of 722.75 g/mol. Its IUPAC name is N-[3-fluoro-4-[3-[4-(2-methoxyethyl)piperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[3-[4-(2-methoxyethyl)piperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
• PubChem CID: 68513921
• Molecular Formula: C38H36F2N8O5
• Molecular Weight: 722.75 g/mol
• Exact Mass: 722.28
• IUPAC Name: N-[3-fluoro-4-[3-[4-(2-methoxyethyl)piperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
• SMILES: COCCN1CCN(c2nn(Cc3ccc(OC)cc3)c3nccc(Oc4ccc(NC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)c23)CC1
• InChI: InChI=1S/C38H36F2N8O5/c1-51-22-21-45-17-19-46(20-18-45)36-34-33(14-15-41-35(34)47(44-36)24-25-3-10-29(52-2)11-4-25)53-32-12-7-27(23-31(32)40)43-37(49)30-13-16-42-48(38(30)50)28-8-5-26(39)6-9-28/h3-16,23H,17-22,24H2,1-2H3,(H,43,49)
• InChIKey: OZFYRGGOJZJSFN-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 128.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	722.75
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[3-[4-(2-methoxyethyl)piperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?

The IUPAC name of N-[3-fluoro-4-[3-[4-(2-methoxyethyl)piperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide (CID 68513921) is N-[3-fluoro-4-[3-[4-(2-methoxyethyl)piperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide.

What is the SMILES notation for N-[3-fluoro-4-[3-[4-(2-methoxyethyl)piperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?

The canonical SMILES for N-[3-fluoro-4-[3-[4-(2-methoxyethyl)piperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide is COCCN1CCN(c2nn(Cc3ccc(OC)cc3)c3nccc(Oc4ccc(NC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)c23)CC1.

What is the InChIKey of N-[3-fluoro-4-[3-[4-(2-methoxyethyl)piperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?

The InChIKey is OZFYRGGOJZJSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36F2N8O5/c1-51-22-21-45-17-19-46(20-18-45)36-34-33(14-15-41-35(34)47(44-36)24-25-3-10-29(52-2)11-4-25)53-32-12-7-27(23-31(32)40)43-37(49)30-13-16-42-48(38(30)50)28-8-5-26(39)6-9-28/h3-16,23H,17-22,24H2,1-2H3,(H,43,49).

What are the key properties of N-[3-fluoro-4-[3-[4-(2-methoxyethyl)piperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?

N-[3-fluoro-4-[3-[4-(2-methoxyethyl)piperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide has a molecular weight of 722.75 g/mol, XLogP of 5.13, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[3-[4-(2-methoxyethyl)piperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 68513921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).