3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(3,3-difluoropiperidin-1-yl)-2-methylphenyl]pyridazin-4-one

C25H25F2N5O — CID 149415010

IUPAC3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(3,3-difluoropiperidin-1-yl)-2-methylphenyl]pyridazin-4-one
SMILESCc1cc(N2CCCC(F)(F)C2)ccc1-n1ccc(=O)c(/C(C=CN)=N/c2ccccc2)n1
InChIInChI=1S/C25H25F2N5O/c1-18-16-20(31-14-5-12-25(26,27)17-31)8-9-22(18)32-15-11-23(33)24(30-32)21(10-13-28)29-19-6-3-2-4-7-19/h2-4,6-11,13,15-16H,5,12,14,17,28H2,1H3/b13-10?,29-21+
InChIKeyVYJKFKSDFODIOV-NYDPZBCDSA-N
MW449.51 g/mol
LogP4.37
Rot. Bonds5

About 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(3,3-difluoropiperidin-1-yl)-2-methylphenyl]pyridazin-4-one

3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(3,3-difluoropiperidin-1-yl)-2-methylphenyl]pyridazin-4-one (PubChem CID 149415010) has the molecular formula C25H25F2N5O and a molecular weight of 449.51 g/mol. Its IUPAC name is 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(3,3-difluoropiperidin-1-yl)-2-methylphenyl]pyridazin-4-one.

Molecular Properties

Compound Name3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(3,3-difluoropiperidin-1-yl)-2-methylphenyl]pyridazin-4-one
PubChem CID149415010
Molecular FormulaC25H25F2N5O
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(3,3-difluoropiperidin-1-yl)-2-methylphenyl]pyridazin-4-one
SMILESCc1cc(N2CCCC(F)(F)C2)ccc1-n1ccc(=O)c(/C(C=CN)=N/c2ccccc2)n1
InChIInChI=1S/C25H25F2N5O/c1-18-16-20(31-14-5-12-25(26,27)17-31)8-9-22(18)32-15-11-23(33)24(30-32)21(10-13-28)29-19-6-3-2-4-7-19/h2-4,6-11,13,15-16H,5,12,14,17,28H2,1H3/b13-10?,29-21+
InChIKeyVYJKFKSDFODIOV-NYDPZBCDSA-N
XLogP4.37
TPSA76.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(3,3-difluoropiperidin-1-yl)-2-methylphenyl]pyridazin-4-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 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(3,3-difluoropiperidin-1-yl)-2-methylphenyl]pyridazin-4-one?
The IUPAC name of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(3,3-difluoropiperidin-1-yl)-2-methylphenyl]pyridazin-4-one (CID 149415010) is 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(3,3-difluoropiperidin-1-yl)-2-methylphenyl]pyridazin-4-one.
What is the SMILES notation for 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(3,3-difluoropiperidin-1-yl)-2-methylphenyl]pyridazin-4-one?
The canonical SMILES for 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(3,3-difluoropiperidin-1-yl)-2-methylphenyl]pyridazin-4-one is Cc1cc(N2CCCC(F)(F)C2)ccc1-n1ccc(=O)c(/C(C=CN)=N/c2ccccc2)n1.
What is the InChIKey of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(3,3-difluoropiperidin-1-yl)-2-methylphenyl]pyridazin-4-one?
The InChIKey is VYJKFKSDFODIOV-NYDPZBCDSA-N. The full InChI is InChI=1S/C25H25F2N5O/c1-18-16-20(31-14-5-12-25(26,27)17-31)8-9-22(18)32-15-11-23(33)24(30-32)21(10-13-28)29-19-6-3-2-4-7-19/h2-4,6-11,13,15-16H,5,12,14,17,28H2,1H3/b13-10?,29-21+.
What are the key properties of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(3,3-difluoropiperidin-1-yl)-2-methylphenyl]pyridazin-4-one?
3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(3,3-difluoropiperidin-1-yl)-2-methylphenyl]pyridazin-4-one has a molecular weight of 449.51 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(3,3-difluoropiperidin-1-yl)-2-methylphenyl]pyridazin-4-one is sourced from PubChem (CID 149415010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).