N-[5-[(Z)-C-ethyl-N-[(6-isocyano-3-pyridinyl)oxy]carbonimidoyl]-2-pyridinyl]-2,6-difluorobenzamide

C21H15F2N5O2 — CID 123593080

IUPACN-[5-[(Z)-C-ethyl-N-[(6-isocyano-3-pyridinyl)oxy]carbonimidoyl]-2-pyridinyl]-2,6-difluorobenzamide
SMILES[C-]#[N+]c1ccc(O/N=C(/CC)c2ccc(NC(=O)c3c(F)cccc3F)nc2)cn1
InChIInChI=1S/C21H15F2N5O2/c1-3-17(28-30-14-8-10-18(24-2)26-12-14)13-7-9-19(25-11-13)27-21(29)20-15(22)5-4-6-16(20)23/h4-12H,3H2,1H3,(H,25,27,29)/b28-17-
InChIKeyUJVXMFWSGYKHSM-QRQIAZFYSA-N
MW407.38 g/mol
LogP4.75
Rot. Bonds6

About N-[5-[(Z)-C-ethyl-N-[(6-isocyano-3-pyridinyl)oxy]carbonimidoyl]-2-pyridinyl]-2,6-difluorobenzamide

N-[5-[(Z)-C-ethyl-N-[(6-isocyano-3-pyridinyl)oxy]carbonimidoyl]-2-pyridinyl]-2,6-difluorobenzamide (PubChem CID 123593080) has the molecular formula C21H15F2N5O2 and a molecular weight of 407.38 g/mol. Its IUPAC name is N-[5-[(Z)-C-ethyl-N-[(6-isocyano-3-pyridinyl)oxy]carbonimidoyl]-2-pyridinyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[5-[(Z)-C-ethyl-N-[(6-isocyano-3-pyridinyl)oxy]carbonimidoyl]-2-pyridinyl]-2,6-difluorobenzamide
PubChem CID123593080
Molecular FormulaC21H15F2N5O2
Molecular Weight407.38 g/mol
Exact Mass407.12
IUPAC NameN-[5-[(Z)-C-ethyl-N-[(6-isocyano-3-pyridinyl)oxy]carbonimidoyl]-2-pyridinyl]-2,6-difluorobenzamide
SMILES[C-]#[N+]c1ccc(O/N=C(/CC)c2ccc(NC(=O)c3c(F)cccc3F)nc2)cn1
InChIInChI=1S/C21H15F2N5O2/c1-3-17(28-30-14-8-10-18(24-2)26-12-14)13-7-9-19(25-11-13)27-21(29)20-15(22)5-4-6-16(20)23/h4-12H,3H2,1H3,(H,25,27,29)/b28-17-
InChIKeyUJVXMFWSGYKHSM-QRQIAZFYSA-N
XLogP4.75
TPSA80.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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-[(Z)-C-ethyl-N-[(6-isocyano-3-pyridinyl)oxy]carbonimidoyl]-2-pyridinyl]-2,6-difluorobenzamide?
The IUPAC name of N-[5-[(Z)-C-ethyl-N-[(6-isocyano-3-pyridinyl)oxy]carbonimidoyl]-2-pyridinyl]-2,6-difluorobenzamide (CID 123593080) is N-[5-[(Z)-C-ethyl-N-[(6-isocyano-3-pyridinyl)oxy]carbonimidoyl]-2-pyridinyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[5-[(Z)-C-ethyl-N-[(6-isocyano-3-pyridinyl)oxy]carbonimidoyl]-2-pyridinyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[5-[(Z)-C-ethyl-N-[(6-isocyano-3-pyridinyl)oxy]carbonimidoyl]-2-pyridinyl]-2,6-difluorobenzamide is [C-]#[N+]c1ccc(O/N=C(/CC)c2ccc(NC(=O)c3c(F)cccc3F)nc2)cn1.
What is the InChIKey of N-[5-[(Z)-C-ethyl-N-[(6-isocyano-3-pyridinyl)oxy]carbonimidoyl]-2-pyridinyl]-2,6-difluorobenzamide?
The InChIKey is UJVXMFWSGYKHSM-QRQIAZFYSA-N. The full InChI is InChI=1S/C21H15F2N5O2/c1-3-17(28-30-14-8-10-18(24-2)26-12-14)13-7-9-19(25-11-13)27-21(29)20-15(22)5-4-6-16(20)23/h4-12H,3H2,1H3,(H,25,27,29)/b28-17-.
What are the key properties of N-[5-[(Z)-C-ethyl-N-[(6-isocyano-3-pyridinyl)oxy]carbonimidoyl]-2-pyridinyl]-2,6-difluorobenzamide?
N-[5-[(Z)-C-ethyl-N-[(6-isocyano-3-pyridinyl)oxy]carbonimidoyl]-2-pyridinyl]-2,6-difluorobenzamide has a molecular weight of 407.38 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(Z)-C-ethyl-N-[(6-isocyano-3-pyridinyl)oxy]carbonimidoyl]-2-pyridinyl]-2,6-difluorobenzamide is sourced from PubChem (CID 123593080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).