N-[5-[N-[(5,6-difluoro-3-pyridinyl)oxy]-C-ethylcarbonimidoyl]-2-pyridinyl]-4-methylpyridine-3-carboxamide

C20H17F2N5O2 — CID 123575522

IUPACN-[5-[N-[(5,6-difluoro-3-pyridinyl)oxy]-C-ethylcarbonimidoyl]-2-pyridinyl]-4-methylpyridine-3-carboxamide
SMILESCCC(=NOc1cnc(F)c(F)c1)c1ccc(NC(=O)c2cnccc2C)nc1
InChIInChI=1S/C20H17F2N5O2/c1-3-17(27-29-14-8-16(21)19(22)25-10-14)13-4-5-18(24-9-13)26-20(28)15-11-23-7-6-12(15)2/h4-11H,3H2,1-2H3,(H,24,26,28)
InChIKeyZSKULIFVNKOGPY-UHFFFAOYSA-N
MW397.39 g/mol
LogP3.90
Rot. Bonds6

About N-[5-[N-[(5,6-difluoro-3-pyridinyl)oxy]-C-ethylcarbonimidoyl]-2-pyridinyl]-4-methylpyridine-3-carboxamide

N-[5-[N-[(5,6-difluoro-3-pyridinyl)oxy]-C-ethylcarbonimidoyl]-2-pyridinyl]-4-methylpyridine-3-carboxamide (PubChem CID 123575522) has the molecular formula C20H17F2N5O2 and a molecular weight of 397.39 g/mol. Its IUPAC name is N-[5-[N-[(5,6-difluoro-3-pyridinyl)oxy]-C-ethylcarbonimidoyl]-2-pyridinyl]-4-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[N-[(5,6-difluoro-3-pyridinyl)oxy]-C-ethylcarbonimidoyl]-2-pyridinyl]-4-methylpyridine-3-carboxamide
PubChem CID123575522
Molecular FormulaC20H17F2N5O2
Molecular Weight397.39 g/mol
Exact Mass397.14
IUPAC NameN-[5-[N-[(5,6-difluoro-3-pyridinyl)oxy]-C-ethylcarbonimidoyl]-2-pyridinyl]-4-methylpyridine-3-carboxamide
SMILESCCC(=NOc1cnc(F)c(F)c1)c1ccc(NC(=O)c2cnccc2C)nc1
InChIInChI=1S/C20H17F2N5O2/c1-3-17(27-29-14-8-16(21)19(22)25-10-14)13-4-5-18(24-9-13)26-20(28)15-11-23-7-6-12(15)2/h4-11H,3H2,1-2H3,(H,24,26,28)
InChIKeyZSKULIFVNKOGPY-UHFFFAOYSA-N
XLogP3.90
TPSA89.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[N-[(5,6-difluoro-3-pyridinyl)oxy]-C-ethylcarbonimidoyl]-2-pyridinyl]-4-methylpyridine-3-carboxamide?
The IUPAC name of N-[5-[N-[(5,6-difluoro-3-pyridinyl)oxy]-C-ethylcarbonimidoyl]-2-pyridinyl]-4-methylpyridine-3-carboxamide (CID 123575522) is N-[5-[N-[(5,6-difluoro-3-pyridinyl)oxy]-C-ethylcarbonimidoyl]-2-pyridinyl]-4-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[5-[N-[(5,6-difluoro-3-pyridinyl)oxy]-C-ethylcarbonimidoyl]-2-pyridinyl]-4-methylpyridine-3-carboxamide?
The canonical SMILES for N-[5-[N-[(5,6-difluoro-3-pyridinyl)oxy]-C-ethylcarbonimidoyl]-2-pyridinyl]-4-methylpyridine-3-carboxamide is CCC(=NOc1cnc(F)c(F)c1)c1ccc(NC(=O)c2cnccc2C)nc1.
What is the InChIKey of N-[5-[N-[(5,6-difluoro-3-pyridinyl)oxy]-C-ethylcarbonimidoyl]-2-pyridinyl]-4-methylpyridine-3-carboxamide?
The InChIKey is ZSKULIFVNKOGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5O2/c1-3-17(27-29-14-8-16(21)19(22)25-10-14)13-4-5-18(24-9-13)26-20(28)15-11-23-7-6-12(15)2/h4-11H,3H2,1-2H3,(H,24,26,28).
What are the key properties of N-[5-[N-[(5,6-difluoro-3-pyridinyl)oxy]-C-ethylcarbonimidoyl]-2-pyridinyl]-4-methylpyridine-3-carboxamide?
N-[5-[N-[(5,6-difluoro-3-pyridinyl)oxy]-C-ethylcarbonimidoyl]-2-pyridinyl]-4-methylpyridine-3-carboxamide has a molecular weight of 397.39 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[N-[(5,6-difluoro-3-pyridinyl)oxy]-C-ethylcarbonimidoyl]-2-pyridinyl]-4-methylpyridine-3-carboxamide is sourced from PubChem (CID 123575522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).