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

C26H27F3N8O3 — CID 129066675

IUPAC6-[3-amino-6-[1-[1-(2,2,2-trifluoroethyl)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)F)CC5)c4)cnc3N)ccc2=O)c1
InChIInChI=1S/C26H27F3N8O3/c1-39-19-9-18(10-20(11-19)40-2)37-23(38)4-3-21(34-37)24-25(30)31-13-22(33-24)16-12-32-36(14-16)17-5-7-35(8-6-17)15-26(27,28)29/h3-4,9-14,17H,5-8,15H2,1-2H3,(H2,30,31)
InChIKeyULLHSHIOCWGUPY-UHFFFAOYSA-N
MW556.55 g/mol
LogP3.35
Rot. Bonds7

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

6-[3-amino-6-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one (PubChem CID 129066675) has the molecular formula C26H27F3N8O3 and a molecular weight of 556.55 g/mol. Its IUPAC name is 6-[3-amino-6-[1-[1-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one
PubChem CID129066675
Molecular FormulaC26H27F3N8O3
Molecular Weight556.55 g/mol
Exact Mass556.22
IUPAC Name6-[3-amino-6-[1-[1-(2,2,2-trifluoroethyl)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)F)CC5)c4)cnc3N)ccc2=O)c1
InChIInChI=1S/C26H27F3N8O3/c1-39-19-9-18(10-20(11-19)40-2)37-23(38)4-3-21(34-37)24-25(30)31-13-22(33-24)16-12-32-36(14-16)17-5-7-35(8-6-17)15-26(27,28)29/h3-4,9-14,17H,5-8,15H2,1-2H3,(H2,30,31)
InChIKeyULLHSHIOCWGUPY-UHFFFAOYSA-N
XLogP3.35
TPSA126.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.55
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 6-[3-amino-6-[1-[1-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one (CID 129066675) is 6-[3-amino-6-[1-[1-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)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)F)CC5)c4)cnc3N)ccc2=O)c1.
What is the InChIKey of 6-[3-amino-6-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one?
The InChIKey is ULLHSHIOCWGUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N8O3/c1-39-19-9-18(10-20(11-19)40-2)37-23(38)4-3-21(34-37)24-25(30)31-13-22(33-24)16-12-32-36(14-16)17-5-7-35(8-6-17)15-26(27,28)29/h3-4,9-14,17H,5-8,15H2,1-2H3,(H2,30,31).
What are the key properties of 6-[3-amino-6-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one?
6-[3-amino-6-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one has a molecular weight of 556.55 g/mol, XLogP of 3.35, 7 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-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one is sourced from PubChem (CID 129066675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).