2,2-difluoroethyl (3Z)-6-[(N-(4-acetyl-3,5-dimethylpiperazin-1-yl)sulfinylanilino)methyl]-N-methylidenepyridine-3-carbohydrazonate

C24H30F2N6O3S — CID 145239691

IUPAC2,2-difluoroethyl (3Z)-6-[(N-(4-acetyl-3,5-dimethylpiperazin-1-yl)sulfinylanilino)methyl]-N-methylidenepyridine-3-carbohydrazonate
SMILESC=N/N=C(\OCC(F)F)c1ccc(CN(c2ccccc2)S(=O)N2CC(C)N(C(C)=O)C(C)C2)nc1
InChIInChI=1S/C24H30F2N6O3S/c1-17-13-30(14-18(2)32(17)19(3)33)36(34)31(22-8-6-5-7-9-22)15-21-11-10-20(12-28-21)24(29-27-4)35-16-23(25)26/h5-12,17-18,23H,4,13-16H2,1-3H3/b29-24-
InChIKeyWMHXBJUXPFMUKD-OLFWJLLRSA-N
MW520.61 g/mol
LogP3.25
Rot. Bonds9

About 2,2-difluoroethyl (3Z)-6-[(N-(4-acetyl-3,5-dimethylpiperazin-1-yl)sulfinylanilino)methyl]-N-methylidenepyridine-3-carbohydrazonate

2,2-difluoroethyl (3Z)-6-[(N-(4-acetyl-3,5-dimethylpiperazin-1-yl)sulfinylanilino)methyl]-N-methylidenepyridine-3-carbohydrazonate (PubChem CID 145239691) has the molecular formula C24H30F2N6O3S and a molecular weight of 520.61 g/mol. Its IUPAC name is 2,2-difluoroethyl (3Z)-6-[(N-(4-acetyl-3,5-dimethylpiperazin-1-yl)sulfinylanilino)methyl]-N-methylidenepyridine-3-carbohydrazonate.

Molecular Properties

Compound Name2,2-difluoroethyl (3Z)-6-[(N-(4-acetyl-3,5-dimethylpiperazin-1-yl)sulfinylanilino)methyl]-N-methylidenepyridine-3-carbohydrazonate
PubChem CID145239691
Molecular FormulaC24H30F2N6O3S
Molecular Weight520.61 g/mol
Exact Mass520.21
IUPAC Name2,2-difluoroethyl (3Z)-6-[(N-(4-acetyl-3,5-dimethylpiperazin-1-yl)sulfinylanilino)methyl]-N-methylidenepyridine-3-carbohydrazonate
SMILESC=N/N=C(\OCC(F)F)c1ccc(CN(c2ccccc2)S(=O)N2CC(C)N(C(C)=O)C(C)C2)nc1
InChIInChI=1S/C24H30F2N6O3S/c1-17-13-30(14-18(2)32(17)19(3)33)36(34)31(22-8-6-5-7-9-22)15-21-11-10-20(12-28-21)24(29-27-4)35-16-23(25)26/h5-12,17-18,23H,4,13-16H2,1-3H3/b29-24-
InChIKeyWMHXBJUXPFMUKD-OLFWJLLRSA-N
XLogP3.25
TPSA90.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.61
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2,2-difluoroethyl (3Z)-6-[(N-(4-acetyl-3,5-dimethylpiperazin-1-yl)sulfinylanilino)methyl]-N-methylidenepyridine-3-carbohydrazonate 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 2,2-difluoroethyl (3Z)-6-[(N-(4-acetyl-3,5-dimethylpiperazin-1-yl)sulfinylanilino)methyl]-N-methylidenepyridine-3-carbohydrazonate?
The IUPAC name of 2,2-difluoroethyl (3Z)-6-[(N-(4-acetyl-3,5-dimethylpiperazin-1-yl)sulfinylanilino)methyl]-N-methylidenepyridine-3-carbohydrazonate (CID 145239691) is 2,2-difluoroethyl (3Z)-6-[(N-(4-acetyl-3,5-dimethylpiperazin-1-yl)sulfinylanilino)methyl]-N-methylidenepyridine-3-carbohydrazonate.
What is the SMILES notation for 2,2-difluoroethyl (3Z)-6-[(N-(4-acetyl-3,5-dimethylpiperazin-1-yl)sulfinylanilino)methyl]-N-methylidenepyridine-3-carbohydrazonate?
The canonical SMILES for 2,2-difluoroethyl (3Z)-6-[(N-(4-acetyl-3,5-dimethylpiperazin-1-yl)sulfinylanilino)methyl]-N-methylidenepyridine-3-carbohydrazonate is C=N/N=C(\OCC(F)F)c1ccc(CN(c2ccccc2)S(=O)N2CC(C)N(C(C)=O)C(C)C2)nc1.
What is the InChIKey of 2,2-difluoroethyl (3Z)-6-[(N-(4-acetyl-3,5-dimethylpiperazin-1-yl)sulfinylanilino)methyl]-N-methylidenepyridine-3-carbohydrazonate?
The InChIKey is WMHXBJUXPFMUKD-OLFWJLLRSA-N. The full InChI is InChI=1S/C24H30F2N6O3S/c1-17-13-30(14-18(2)32(17)19(3)33)36(34)31(22-8-6-5-7-9-22)15-21-11-10-20(12-28-21)24(29-27-4)35-16-23(25)26/h5-12,17-18,23H,4,13-16H2,1-3H3/b29-24-.
What are the key properties of 2,2-difluoroethyl (3Z)-6-[(N-(4-acetyl-3,5-dimethylpiperazin-1-yl)sulfinylanilino)methyl]-N-methylidenepyridine-3-carbohydrazonate?
2,2-difluoroethyl (3Z)-6-[(N-(4-acetyl-3,5-dimethylpiperazin-1-yl)sulfinylanilino)methyl]-N-methylidenepyridine-3-carbohydrazonate has a molecular weight of 520.61 g/mol, XLogP of 3.25, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl (3Z)-6-[(N-(4-acetyl-3,5-dimethylpiperazin-1-yl)sulfinylanilino)methyl]-N-methylidenepyridine-3-carbohydrazonate is sourced from PubChem (CID 145239691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).