N-[5-[N-[(2-cyano-3-pyridinyl)oxy]-C-ethylcarbonimidoyl]-2-pyridinyl]-2,6-difluorobenzamide

C21H15F2N5O2 — CID 123314243

IUPACN-[5-[N-[(2-cyano-3-pyridinyl)oxy]-C-ethylcarbonimidoyl]-2-pyridinyl]-2,6-difluorobenzamide
SMILESCCC(=NOc1cccnc1C#N)c1ccc(NC(=O)c2c(F)cccc2F)nc1
InChIInChI=1S/C21H15F2N5O2/c1-2-16(28-30-18-7-4-10-25-17(18)11-24)13-8-9-19(26-12-13)27-21(29)20-14(22)5-3-6-15(20)23/h3-10,12H,2H2,1H3,(H,26,27,29)
InChIKeyVWRQAULTDKDWMU-UHFFFAOYSA-N
MW407.38 g/mol
LogP4.07
Rot. Bonds6

About N-[5-[N-[(2-cyano-3-pyridinyl)oxy]-C-ethylcarbonimidoyl]-2-pyridinyl]-2,6-difluorobenzamide

N-[5-[N-[(2-cyano-3-pyridinyl)oxy]-C-ethylcarbonimidoyl]-2-pyridinyl]-2,6-difluorobenzamide (PubChem CID 123314243) has the molecular formula C21H15F2N5O2 and a molecular weight of 407.38 g/mol. Its IUPAC name is N-[5-[N-[(2-cyano-3-pyridinyl)oxy]-C-ethylcarbonimidoyl]-2-pyridinyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[5-[N-[(2-cyano-3-pyridinyl)oxy]-C-ethylcarbonimidoyl]-2-pyridinyl]-2,6-difluorobenzamide
PubChem CID123314243
Molecular FormulaC21H15F2N5O2
Molecular Weight407.38 g/mol
Exact Mass407.12
IUPAC NameN-[5-[N-[(2-cyano-3-pyridinyl)oxy]-C-ethylcarbonimidoyl]-2-pyridinyl]-2,6-difluorobenzamide
SMILESCCC(=NOc1cccnc1C#N)c1ccc(NC(=O)c2c(F)cccc2F)nc1
InChIInChI=1S/C21H15F2N5O2/c1-2-16(28-30-18-7-4-10-25-17(18)11-24)13-8-9-19(26-12-13)27-21(29)20-14(22)5-3-6-15(20)23/h3-10,12H,2H2,1H3,(H,26,27,29)
InChIKeyVWRQAULTDKDWMU-UHFFFAOYSA-N
XLogP4.07
TPSA100.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[5-(C-ethyl-N-pyridazin-3-yloxycarbonimidoyl)-2-pyridinyl]-2,6-difluorobenzamide
CID 123670569
N-[5-[(Z)-C-ethyl-N-pyrazin-2-yloxycarbonimidoyl]-2-pyridinyl]-2,6-difluorobenzamide
CID 89156315
N-[5-[(Z)-C-ethyl-N-[(6-isocyano-3-pyridinyl)oxy]carbonimidoyl]-2-pyridinyl]-2,6-difluorobenzamide
CID 123593080
N-[5-[N-[(4-chloro-3-pyridinyl)oxy]-C-ethylcarbonimidoyl]-2-pyridinyl]-5-fluoro-2-methylpyridine-3-carboxamide
CID 154240984
N-[5-[N-[(5,6-difluoro-3-pyridinyl)oxy]-C-ethylcarbonimidoyl]-2-pyridinyl]-4-methylpyridine-3-carboxamide
CID 123575522
6-[(2,6-difluorobenzoyl)amino]-N-methoxy-N-methylpyridine-3-carboxamide
CID 53406980
N-[5-[(Z)-N-[(3,5-difluoro-2-pyridinyl)oxy]-C-ethylcarbonimidoyl]-2-pyridinyl]-5-fluoro-4-methylpyridine-3-carboxamide
CID 89156183
N-(5-cyano-2-pyridinyl)-2,6-dimethoxybenzamide
CID 62354736
methyl 3-[6-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]-4-methylbenzoate
CID 24775151
N-[5-[2-(2-fluorophenyl)ethylamino]-2-pyridinyl]-2,6-dimethoxybenzamide
CID 113028188
6-[(2-ethoxybenzoyl)amino]pyridine-3-carboxylic acid
CID 61319184
N-[5-[(E)-C-ethyl-N-[(2E,4Z)-2-methyl-5-(methylideneamino)penta-2,4-dienoxy]carbonimidoyl]-2-pyridinyl]-5-fluoro-4-methylpyridine-3-carboxamide
CID 130319195

Frequently Asked Questions

What is the IUPAC name of N-[5-[N-[(2-cyano-3-pyridinyl)oxy]-C-ethylcarbonimidoyl]-2-pyridinyl]-2,6-difluorobenzamide?
The IUPAC name of N-[5-[N-[(2-cyano-3-pyridinyl)oxy]-C-ethylcarbonimidoyl]-2-pyridinyl]-2,6-difluorobenzamide (CID 123314243) is N-[5-[N-[(2-cyano-3-pyridinyl)oxy]-C-ethylcarbonimidoyl]-2-pyridinyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[5-[N-[(2-cyano-3-pyridinyl)oxy]-C-ethylcarbonimidoyl]-2-pyridinyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[5-[N-[(2-cyano-3-pyridinyl)oxy]-C-ethylcarbonimidoyl]-2-pyridinyl]-2,6-difluorobenzamide is CCC(=NOc1cccnc1C#N)c1ccc(NC(=O)c2c(F)cccc2F)nc1.
What is the InChIKey of N-[5-[N-[(2-cyano-3-pyridinyl)oxy]-C-ethylcarbonimidoyl]-2-pyridinyl]-2,6-difluorobenzamide?
The InChIKey is VWRQAULTDKDWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N5O2/c1-2-16(28-30-18-7-4-10-25-17(18)11-24)13-8-9-19(26-12-13)27-21(29)20-14(22)5-3-6-15(20)23/h3-10,12H,2H2,1H3,(H,26,27,29).
What are the key properties of N-[5-[N-[(2-cyano-3-pyridinyl)oxy]-C-ethylcarbonimidoyl]-2-pyridinyl]-2,6-difluorobenzamide?
N-[5-[N-[(2-cyano-3-pyridinyl)oxy]-C-ethylcarbonimidoyl]-2-pyridinyl]-2,6-difluorobenzamide has a molecular weight of 407.38 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[N-[(2-cyano-3-pyridinyl)oxy]-C-ethylcarbonimidoyl]-2-pyridinyl]-2,6-difluorobenzamide is sourced from PubChem (CID 123314243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).