N-ethyl-4-fluoro-2-[(2Z)-2-(2-methyliminoethylidene)hydrazinyl]-N-[1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]benzamide

C20H23F4N7O — CID 146588962

IUPACN-ethyl-4-fluoro-2-[(2Z)-2-(2-methyliminoethylidene)hydrazinyl]-N-[1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]benzamide
SMILESCCN(C(=O)c1ccc(F)cc1N/N=C\C=N\C)C(C)CNc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C20H23F4N7O/c1-4-31(13(2)10-26-19-27-11-14(12-28-19)20(22,23)24)18(32)16-6-5-15(21)9-17(16)30-29-8-7-25-3/h5-9,11-13,30H,4,10H2,1-3H3,(H,26,27,28)/b25-7+,29-8-
InChIKeyJLLRCITUSHJSJH-KMJRYWAGSA-N
MW453.44 g/mol
LogP3.70
Rot. Bonds9

About N-ethyl-4-fluoro-2-[(2Z)-2-(2-methyliminoethylidene)hydrazinyl]-N-[1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]benzamide

N-ethyl-4-fluoro-2-[(2Z)-2-(2-methyliminoethylidene)hydrazinyl]-N-[1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]benzamide (PubChem CID 146588962) has the molecular formula C20H23F4N7O and a molecular weight of 453.44 g/mol. Its IUPAC name is N-ethyl-4-fluoro-2-[(2Z)-2-(2-methyliminoethylidene)hydrazinyl]-N-[1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]benzamide.

Molecular Properties

Compound NameN-ethyl-4-fluoro-2-[(2Z)-2-(2-methyliminoethylidene)hydrazinyl]-N-[1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]benzamide
PubChem CID146588962
Molecular FormulaC20H23F4N7O
Molecular Weight453.44 g/mol
Exact Mass453.19
IUPAC NameN-ethyl-4-fluoro-2-[(2Z)-2-(2-methyliminoethylidene)hydrazinyl]-N-[1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]benzamide
SMILESCCN(C(=O)c1ccc(F)cc1N/N=C\C=N\C)C(C)CNc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C20H23F4N7O/c1-4-31(13(2)10-26-19-27-11-14(12-28-19)20(22,23)24)18(32)16-6-5-15(21)9-17(16)30-29-8-7-25-3/h5-9,11-13,30H,4,10H2,1-3H3,(H,26,27,28)/b25-7+,29-8-
InChIKeyJLLRCITUSHJSJH-KMJRYWAGSA-N
XLogP3.70
TPSA94.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Fluorophenyl)-1-methyl-5-(2-{[(1S)-1-phenylethyl]amino}pyrimidin-4-YL)-2-piperidin-4-YL-1,2-dihydro-3H-pyrazol-3-one
CID 5326958
4-[(2-carbamoylphenyl)amino]-6-[(5-fluoropyridin-2-yl)amino]-N-methylpyridine-3-carboxamide
CID 118473558
[(7R)-7-methyl-4-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 24964574
[(7R)-7-methyl-4-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 24965286
8-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one
CID 25122977
[(7R)-4-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 122191744
Flt3-IN-11
CID 163322041
Phenyl{4-[4-(trifluoromethyl)-2-pyrimidinyl]-1,4-diazepan-1-yl}methanone
CID 2811906
2,6-difluoro-N-[3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]benzamide
CID 16275811
2-fluoro-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzamide
CID 23609657
2,6-difluoro-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzamide
CID 23609658
6-(4-fluorophenyl)-7-[2-(prop-2-enylamino)pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
CID 10154936

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-fluoro-2-[(2Z)-2-(2-methyliminoethylidene)hydrazinyl]-N-[1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]benzamide?
The IUPAC name of N-ethyl-4-fluoro-2-[(2Z)-2-(2-methyliminoethylidene)hydrazinyl]-N-[1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]benzamide (CID 146588962) is N-ethyl-4-fluoro-2-[(2Z)-2-(2-methyliminoethylidene)hydrazinyl]-N-[1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]benzamide.
What is the SMILES notation for N-ethyl-4-fluoro-2-[(2Z)-2-(2-methyliminoethylidene)hydrazinyl]-N-[1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]benzamide?
The canonical SMILES for N-ethyl-4-fluoro-2-[(2Z)-2-(2-methyliminoethylidene)hydrazinyl]-N-[1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]benzamide is CCN(C(=O)c1ccc(F)cc1N/N=C\C=N\C)C(C)CNc1ncc(C(F)(F)F)cn1.
What is the InChIKey of N-ethyl-4-fluoro-2-[(2Z)-2-(2-methyliminoethylidene)hydrazinyl]-N-[1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]benzamide?
The InChIKey is JLLRCITUSHJSJH-KMJRYWAGSA-N. The full InChI is InChI=1S/C20H23F4N7O/c1-4-31(13(2)10-26-19-27-11-14(12-28-19)20(22,23)24)18(32)16-6-5-15(21)9-17(16)30-29-8-7-25-3/h5-9,11-13,30H,4,10H2,1-3H3,(H,26,27,28)/b25-7+,29-8-.
What are the key properties of N-ethyl-4-fluoro-2-[(2Z)-2-(2-methyliminoethylidene)hydrazinyl]-N-[1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]benzamide?
N-ethyl-4-fluoro-2-[(2Z)-2-(2-methyliminoethylidene)hydrazinyl]-N-[1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]benzamide has a molecular weight of 453.44 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-fluoro-2-[(2Z)-2-(2-methyliminoethylidene)hydrazinyl]-N-[1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]benzamide is sourced from PubChem (CID 146588962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).