4-amino-5-[(Z)-2-amino-2-(1-propan-2-ylpiperidin-4-yl)ethenyl]-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-enyl]amino]pyridazin-3-one

C26H35F3N6O — CID 167022716

IUPAC4-amino-5-[(Z)-2-amino-2-(1-propan-2-ylpiperidin-4-yl)ethenyl]-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-enyl]amino]pyridazin-3-one
SMILESC=C[C@@H](Nc1nn(C)c(=O)c(N)c1/C=C(\N)C1CCN(C(C)C)CC1)c1cccc(C(F)(F)F)c1C
InChIInChI=1S/C26H35F3N6O/c1-6-22(18-8-7-9-20(16(18)4)26(27,28)29)32-24-19(23(31)25(36)34(5)33-24)14-21(30)17-10-12-35(13-11-17)15(2)3/h6-9,14-15,17,22H,1,10-13,30-31H2,2-5H3,(H,32,33)/b21-14-/t22-/m1/s1
InChIKeySCAYNVMQNKTKLR-ZPWPBLDLSA-N
MW504.60 g/mol
LogP4.45
Rot. Bonds7

About 4-amino-5-[(Z)-2-amino-2-(1-propan-2-ylpiperidin-4-yl)ethenyl]-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-enyl]amino]pyridazin-3-one

4-amino-5-[(Z)-2-amino-2-(1-propan-2-ylpiperidin-4-yl)ethenyl]-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-enyl]amino]pyridazin-3-one (PubChem CID 167022716) has the molecular formula C26H35F3N6O and a molecular weight of 504.60 g/mol. Its IUPAC name is 4-amino-5-[(Z)-2-amino-2-(1-propan-2-ylpiperidin-4-yl)ethenyl]-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-enyl]amino]pyridazin-3-one.

Molecular Properties

Compound Name4-amino-5-[(Z)-2-amino-2-(1-propan-2-ylpiperidin-4-yl)ethenyl]-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-enyl]amino]pyridazin-3-one
PubChem CID167022716
Molecular FormulaC26H35F3N6O
Molecular Weight504.60 g/mol
Exact Mass504.28
IUPAC Name4-amino-5-[(Z)-2-amino-2-(1-propan-2-ylpiperidin-4-yl)ethenyl]-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-enyl]amino]pyridazin-3-one
SMILESC=C[C@@H](Nc1nn(C)c(=O)c(N)c1/C=C(\N)C1CCN(C(C)C)CC1)c1cccc(C(F)(F)F)c1C
InChIInChI=1S/C26H35F3N6O/c1-6-22(18-8-7-9-20(16(18)4)26(27,28)29)32-24-19(23(31)25(36)34(5)33-24)14-21(30)17-10-12-35(13-11-17)15(2)3/h6-9,14-15,17,22H,1,10-13,30-31H2,2-5H3,(H,32,33)/b21-14-/t22-/m1/s1
InChIKeySCAYNVMQNKTKLR-ZPWPBLDLSA-N
XLogP4.45
TPSA102.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.60
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-amino-5-[(Z)-2-amino-2-(1-propan-2-ylpiperidin-4-yl)ethenyl]-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-enyl]amino]pyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[(Z)-2-amino-2-(1-propan-2-ylpiperidin-4-yl)ethenyl]-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-enyl]amino]pyridazin-3-one?
The IUPAC name of 4-amino-5-[(Z)-2-amino-2-(1-propan-2-ylpiperidin-4-yl)ethenyl]-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-enyl]amino]pyridazin-3-one (CID 167022716) is 4-amino-5-[(Z)-2-amino-2-(1-propan-2-ylpiperidin-4-yl)ethenyl]-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-enyl]amino]pyridazin-3-one.
What is the SMILES notation for 4-amino-5-[(Z)-2-amino-2-(1-propan-2-ylpiperidin-4-yl)ethenyl]-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-enyl]amino]pyridazin-3-one?
The canonical SMILES for 4-amino-5-[(Z)-2-amino-2-(1-propan-2-ylpiperidin-4-yl)ethenyl]-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-enyl]amino]pyridazin-3-one is C=C[C@@H](Nc1nn(C)c(=O)c(N)c1/C=C(\N)C1CCN(C(C)C)CC1)c1cccc(C(F)(F)F)c1C.
What is the InChIKey of 4-amino-5-[(Z)-2-amino-2-(1-propan-2-ylpiperidin-4-yl)ethenyl]-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-enyl]amino]pyridazin-3-one?
The InChIKey is SCAYNVMQNKTKLR-ZPWPBLDLSA-N. The full InChI is InChI=1S/C26H35F3N6O/c1-6-22(18-8-7-9-20(16(18)4)26(27,28)29)32-24-19(23(31)25(36)34(5)33-24)14-21(30)17-10-12-35(13-11-17)15(2)3/h6-9,14-15,17,22H,1,10-13,30-31H2,2-5H3,(H,32,33)/b21-14-/t22-/m1/s1.
What are the key properties of 4-amino-5-[(Z)-2-amino-2-(1-propan-2-ylpiperidin-4-yl)ethenyl]-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-enyl]amino]pyridazin-3-one?
4-amino-5-[(Z)-2-amino-2-(1-propan-2-ylpiperidin-4-yl)ethenyl]-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-enyl]amino]pyridazin-3-one has a molecular weight of 504.60 g/mol, XLogP of 4.45, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[(Z)-2-amino-2-(1-propan-2-ylpiperidin-4-yl)ethenyl]-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-enyl]amino]pyridazin-3-one is sourced from PubChem (CID 167022716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).