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

C26H28F2N8O3 — CID 129057396

IUPAC6-[3-amino-6-[1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one
SMILESCOc1cc(OC)cc(-n2nc(-c3nc(-c4cnn(C5CCN(CC(F)F)CC5)c4)cnc3N)ccc2=O)c1
InChIInChI=1S/C26H28F2N8O3/c1-38-19-9-18(10-20(11-19)39-2)36-24(37)4-3-21(33-36)25-26(29)30-13-22(32-25)16-12-31-35(14-16)17-5-7-34(8-6-17)15-23(27)28/h3-4,9-14,17,23H,5-8,15H2,1-2H3,(H2,29,30)
InChIKeyMEKRRNGBDAULRT-UHFFFAOYSA-N
MW538.56 g/mol
LogP3.05
Rot. Bonds8

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

6-[3-amino-6-[1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one (PubChem CID 129057396) has the molecular formula C26H28F2N8O3 and a molecular weight of 538.56 g/mol. Its IUPAC name is 6-[3-amino-6-[1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one.

Molecular Properties

Compound Name6-[3-amino-6-[1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one
PubChem CID129057396
Molecular FormulaC26H28F2N8O3
Molecular Weight538.56 g/mol
Exact Mass538.23
IUPAC Name6-[3-amino-6-[1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one
SMILESCOc1cc(OC)cc(-n2nc(-c3nc(-c4cnn(C5CCN(CC(F)F)CC5)c4)cnc3N)ccc2=O)c1
InChIInChI=1S/C26H28F2N8O3/c1-38-19-9-18(10-20(11-19)39-2)36-24(37)4-3-21(33-36)25-26(29)30-13-22(32-25)16-12-31-35(14-16)17-5-7-34(8-6-17)15-23(27)28/h3-4,9-14,17,23H,5-8,15H2,1-2H3,(H2,29,30)
InChIKeyMEKRRNGBDAULRT-UHFFFAOYSA-N
XLogP3.05
TPSA126.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.56
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 6-[3-amino-6-[1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-amino-6-[1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one?
The IUPAC name of 6-[3-amino-6-[1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one (CID 129057396) is 6-[3-amino-6-[1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one.
What is the SMILES notation for 6-[3-amino-6-[1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one?
The canonical SMILES for 6-[3-amino-6-[1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one is COc1cc(OC)cc(-n2nc(-c3nc(-c4cnn(C5CCN(CC(F)F)CC5)c4)cnc3N)ccc2=O)c1.
What is the InChIKey of 6-[3-amino-6-[1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one?
The InChIKey is MEKRRNGBDAULRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N8O3/c1-38-19-9-18(10-20(11-19)39-2)36-24(37)4-3-21(33-36)25-26(29)30-13-22(32-25)16-12-31-35(14-16)17-5-7-34(8-6-17)15-23(27)28/h3-4,9-14,17,23H,5-8,15H2,1-2H3,(H2,29,30).
What are the key properties of 6-[3-amino-6-[1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one?
6-[3-amino-6-[1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one has a molecular weight of 538.56 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-amino-6-[1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one is sourced from PubChem (CID 129057396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).