ethyl 6-[2-(3-fluorophenyl)ethylamino]-5-[methyl(pyridin-3-yl)carbamoyl]pyridine-2-carboximidate

C23H24FN5O2 — CID 67199656

IUPACethyl 6-[2-(3-fluorophenyl)ethylamino]-5-[methyl(pyridin-3-yl)carbamoyl]pyridine-2-carboximidate
SMILES[H]/N=C(\OCC)c1ccc(C(=O)N(C)c2cccnc2)c(NCCc2cccc(F)c2)n1
InChIInChI=1S/C23H24FN5O2/c1-3-31-21(25)20-10-9-19(23(30)29(2)18-8-5-12-26-15-18)22(28-20)27-13-11-16-6-4-7-17(24)14-16/h4-10,12,14-15,25H,3,11,13H2,1-2H3,(H,27,28)/b25-21-
InChIKeyPIFPCOYGFYAUDR-DAFNUICNSA-N
MW421.48 g/mol
LogP3.91
Rot. Bonds8

About ethyl 6-[2-(3-fluorophenyl)ethylamino]-5-[methyl(pyridin-3-yl)carbamoyl]pyridine-2-carboximidate

ethyl 6-[2-(3-fluorophenyl)ethylamino]-5-[methyl(pyridin-3-yl)carbamoyl]pyridine-2-carboximidate (PubChem CID 67199656) has the molecular formula C23H24FN5O2 and a molecular weight of 421.48 g/mol. Its IUPAC name is ethyl 6-[2-(3-fluorophenyl)ethylamino]-5-[methyl(pyridin-3-yl)carbamoyl]pyridine-2-carboximidate.

Molecular Properties

Compound Nameethyl 6-[2-(3-fluorophenyl)ethylamino]-5-[methyl(pyridin-3-yl)carbamoyl]pyridine-2-carboximidate
PubChem CID67199656
Molecular FormulaC23H24FN5O2
Molecular Weight421.48 g/mol
Exact Mass421.19
IUPAC Nameethyl 6-[2-(3-fluorophenyl)ethylamino]-5-[methyl(pyridin-3-yl)carbamoyl]pyridine-2-carboximidate
SMILES[H]/N=C(\OCC)c1ccc(C(=O)N(C)c2cccnc2)c(NCCc2cccc(F)c2)n1
InChIInChI=1S/C23H24FN5O2/c1-3-31-21(25)20-10-9-19(23(30)29(2)18-8-5-12-26-15-18)22(28-20)27-13-11-16-6-4-7-17(24)14-16/h4-10,12,14-15,25H,3,11,13H2,1-2H3,(H,27,28)/b25-21-
InChIKeyPIFPCOYGFYAUDR-DAFNUICNSA-N
XLogP3.91
TPSA91.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-(3-fluorophenyl)ethylamino]-5-[methyl(pyridin-3-yl)carbamoyl]pyridine-2-carboximidate?
The IUPAC name of ethyl 6-[2-(3-fluorophenyl)ethylamino]-5-[methyl(pyridin-3-yl)carbamoyl]pyridine-2-carboximidate (CID 67199656) is ethyl 6-[2-(3-fluorophenyl)ethylamino]-5-[methyl(pyridin-3-yl)carbamoyl]pyridine-2-carboximidate.
What is the SMILES notation for ethyl 6-[2-(3-fluorophenyl)ethylamino]-5-[methyl(pyridin-3-yl)carbamoyl]pyridine-2-carboximidate?
The canonical SMILES for ethyl 6-[2-(3-fluorophenyl)ethylamino]-5-[methyl(pyridin-3-yl)carbamoyl]pyridine-2-carboximidate is [H]/N=C(\OCC)c1ccc(C(=O)N(C)c2cccnc2)c(NCCc2cccc(F)c2)n1.
What is the InChIKey of ethyl 6-[2-(3-fluorophenyl)ethylamino]-5-[methyl(pyridin-3-yl)carbamoyl]pyridine-2-carboximidate?
The InChIKey is PIFPCOYGFYAUDR-DAFNUICNSA-N. The full InChI is InChI=1S/C23H24FN5O2/c1-3-31-21(25)20-10-9-19(23(30)29(2)18-8-5-12-26-15-18)22(28-20)27-13-11-16-6-4-7-17(24)14-16/h4-10,12,14-15,25H,3,11,13H2,1-2H3,(H,27,28)/b25-21-.
What are the key properties of ethyl 6-[2-(3-fluorophenyl)ethylamino]-5-[methyl(pyridin-3-yl)carbamoyl]pyridine-2-carboximidate?
ethyl 6-[2-(3-fluorophenyl)ethylamino]-5-[methyl(pyridin-3-yl)carbamoyl]pyridine-2-carboximidate has a molecular weight of 421.48 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-(3-fluorophenyl)ethylamino]-5-[methyl(pyridin-3-yl)carbamoyl]pyridine-2-carboximidate is sourced from PubChem (CID 67199656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).