2,2-difluoroethyl (3Z)-N-methylidene-6-[[N-(pyridine-4-carbonyl)anilino]methyl]pyridine-3-carbohydrazonate

C22H19F2N5O2 — CID 145239550

IUPAC2,2-difluoroethyl (3Z)-N-methylidene-6-[[N-(pyridine-4-carbonyl)anilino]methyl]pyridine-3-carbohydrazonate
SMILESC=N/N=C(\OCC(F)F)c1ccc(CN(C(=O)c2ccncc2)c2ccccc2)nc1
InChIInChI=1S/C22H19F2N5O2/c1-25-28-21(31-15-20(23)24)17-7-8-18(27-13-17)14-29(19-5-3-2-4-6-19)22(30)16-9-11-26-12-10-16/h2-13,20H,1,14-15H2/b28-21-
InChIKeyZEJWCTVQJGQANX-HFTWOUSFSA-N
MW423.42 g/mol
LogP3.97
Rot. Bonds8

About 2,2-difluoroethyl (3Z)-N-methylidene-6-[[N-(pyridine-4-carbonyl)anilino]methyl]pyridine-3-carbohydrazonate

2,2-difluoroethyl (3Z)-N-methylidene-6-[[N-(pyridine-4-carbonyl)anilino]methyl]pyridine-3-carbohydrazonate (PubChem CID 145239550) has the molecular formula C22H19F2N5O2 and a molecular weight of 423.42 g/mol. Its IUPAC name is 2,2-difluoroethyl (3Z)-N-methylidene-6-[[N-(pyridine-4-carbonyl)anilino]methyl]pyridine-3-carbohydrazonate.

Molecular Properties

Compound Name2,2-difluoroethyl (3Z)-N-methylidene-6-[[N-(pyridine-4-carbonyl)anilino]methyl]pyridine-3-carbohydrazonate
PubChem CID145239550
Molecular FormulaC22H19F2N5O2
Molecular Weight423.42 g/mol
Exact Mass423.15
IUPAC Name2,2-difluoroethyl (3Z)-N-methylidene-6-[[N-(pyridine-4-carbonyl)anilino]methyl]pyridine-3-carbohydrazonate
SMILESC=N/N=C(\OCC(F)F)c1ccc(CN(C(=O)c2ccncc2)c2ccccc2)nc1
InChIInChI=1S/C22H19F2N5O2/c1-25-28-21(31-15-20(23)24)17-7-8-18(27-13-17)14-29(19-5-3-2-4-6-19)22(30)16-9-11-26-12-10-16/h2-13,20H,1,14-15H2/b28-21-
InChIKeyZEJWCTVQJGQANX-HFTWOUSFSA-N
XLogP3.97
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 53.97
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'}

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Related Compounds

2,2-difluoroethyl (3Z)-6-[(N-(4-acetyl-3,5-dimethylpiperazin-1-yl)sulfinylanilino)methyl]-N-methylidenepyridine-3-carbohydrazonate
CID 145239691
methyl 6-[[3-fluoro-N-(pyridine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate
CID 126544485
N-phenyl-N-(pyridin-2-ylmethyl)benzamide
CID 12559708
N-[[4-(hydrazinecarbonyl)phenyl]methyl]-N-phenylpyridine-4-carboxamide
CID 126544270
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-phenylpyridine-4-carboxamide
CID 134568607
2-[N-(pyridine-4-carbonyl)anilino]ethyl 2-fluorobenzoate
CID 21237376
N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(3-fluorophenyl)pyridine-3-carboxamide;N-[[5-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-pyridinyl]methyl]-N-(3-fluorophenyl)pyridine-3-carboxamide
CID 159344855
2-[N-(pyridine-4-carbonyl)anilino]ethyl 4-chlorobenzoate
CID 21237363
2-[N-(pyridine-4-carbonyl)anilino]ethyl 4-bromobenzoate
CID 21237364
N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-N-phenylmorpholine-4-carboxamide
CID 134584348
methyl 6-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino)methyl]pyridine-3-carboxylate
CID 140894648
N-benzyl-2-fluoro-N-phenylpyridine-4-carboxamide
CID 52733507

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl (3Z)-N-methylidene-6-[[N-(pyridine-4-carbonyl)anilino]methyl]pyridine-3-carbohydrazonate?
The IUPAC name of 2,2-difluoroethyl (3Z)-N-methylidene-6-[[N-(pyridine-4-carbonyl)anilino]methyl]pyridine-3-carbohydrazonate (CID 145239550) is 2,2-difluoroethyl (3Z)-N-methylidene-6-[[N-(pyridine-4-carbonyl)anilino]methyl]pyridine-3-carbohydrazonate.
What is the SMILES notation for 2,2-difluoroethyl (3Z)-N-methylidene-6-[[N-(pyridine-4-carbonyl)anilino]methyl]pyridine-3-carbohydrazonate?
The canonical SMILES for 2,2-difluoroethyl (3Z)-N-methylidene-6-[[N-(pyridine-4-carbonyl)anilino]methyl]pyridine-3-carbohydrazonate is C=N/N=C(\OCC(F)F)c1ccc(CN(C(=O)c2ccncc2)c2ccccc2)nc1.
What is the InChIKey of 2,2-difluoroethyl (3Z)-N-methylidene-6-[[N-(pyridine-4-carbonyl)anilino]methyl]pyridine-3-carbohydrazonate?
The InChIKey is ZEJWCTVQJGQANX-HFTWOUSFSA-N. The full InChI is InChI=1S/C22H19F2N5O2/c1-25-28-21(31-15-20(23)24)17-7-8-18(27-13-17)14-29(19-5-3-2-4-6-19)22(30)16-9-11-26-12-10-16/h2-13,20H,1,14-15H2/b28-21-.
What are the key properties of 2,2-difluoroethyl (3Z)-N-methylidene-6-[[N-(pyridine-4-carbonyl)anilino]methyl]pyridine-3-carbohydrazonate?
2,2-difluoroethyl (3Z)-N-methylidene-6-[[N-(pyridine-4-carbonyl)anilino]methyl]pyridine-3-carbohydrazonate has a molecular weight of 423.42 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl (3Z)-N-methylidene-6-[[N-(pyridine-4-carbonyl)anilino]methyl]pyridine-3-carbohydrazonate is sourced from PubChem (CID 145239550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).