6-[3-amino-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(2,6-difluoro-3,5-dimethoxyphenyl)pyridazin-3-one

C27H30F2N8O4 — CID 129057405

About 6-[3-amino-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(2,6-difluoro-3,5-dimethoxyphenyl)pyridazin-3-one

6-[3-amino-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(2,6-difluoro-3,5-dimethoxyphenyl)pyridazin-3-one (PubChem CID 129057405) has the molecular formula C27H30F2N8O4 and a molecular weight of 568.59 g/mol. Its IUPAC name is 6-[3-amino-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(2,6-difluoro-3,5-dimethoxyphenyl)pyridazin-3-one.

Molecular Properties

• Compound Name: 6-[3-amino-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(2,6-difluoro-3,5-dimethoxyphenyl)pyridazin-3-one
• PubChem CID: 129057405
• Molecular Formula: C27H30F2N8O4
• Molecular Weight: 568.59 g/mol
• Exact Mass: 568.24
• IUPAC Name: 6-[3-amino-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(2,6-difluoro-3,5-dimethoxyphenyl)pyridazin-3-one
• SMILES: COCCN1CCC(n2cc(-c3cnc(N)c(-c4ccc(=O)n(-c5c(F)c(OC)cc(OC)c5F)n4)n3)cn2)CC1
• InChI: InChI=1S/C27H30F2N8O4/c1-39-11-10-35-8-6-17(7-9-35)36-15-16(13-32-36)19-14-31-27(30)25(33-19)18-4-5-22(38)37(34-18)26-23(28)20(40-2)12-21(41-3)24(26)29/h4-5,12-15,17H,6-11H2,1-3H3,(H2,30,31)
• InChIKey: IGZKSXILFWECCS-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 135.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.59
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-[3-amino-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(2,6-difluoro-3,5-dimethoxyphenyl)pyridazin-3-one?

The IUPAC name of 6-[3-amino-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(2,6-difluoro-3,5-dimethoxyphenyl)pyridazin-3-one (CID 129057405) is 6-[3-amino-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(2,6-difluoro-3,5-dimethoxyphenyl)pyridazin-3-one.

What is the SMILES notation for 6-[3-amino-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(2,6-difluoro-3,5-dimethoxyphenyl)pyridazin-3-one?

The canonical SMILES for 6-[3-amino-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(2,6-difluoro-3,5-dimethoxyphenyl)pyridazin-3-one is COCCN1CCC(n2cc(-c3cnc(N)c(-c4ccc(=O)n(-c5c(F)c(OC)cc(OC)c5F)n4)n3)cn2)CC1.

What is the InChIKey of 6-[3-amino-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(2,6-difluoro-3,5-dimethoxyphenyl)pyridazin-3-one?

The InChIKey is IGZKSXILFWECCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N8O4/c1-39-11-10-35-8-6-17(7-9-35)36-15-16(13-32-36)19-14-31-27(30)25(33-19)18-4-5-22(38)37(34-18)26-23(28)20(40-2)12-21(41-3)24(26)29/h4-5,12-15,17H,6-11H2,1-3H3,(H2,30,31).

What are the key properties of 6-[3-amino-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(2,6-difluoro-3,5-dimethoxyphenyl)pyridazin-3-one?

6-[3-amino-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(2,6-difluoro-3,5-dimethoxyphenyl)pyridazin-3-one has a molecular weight of 568.59 g/mol, XLogP of 2.71, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-amino-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(2,6-difluoro-3,5-dimethoxyphenyl)pyridazin-3-one is sourced from PubChem (CID 129057405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).