ethyl 6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)pyridine-2-carboxylate

C23H23FN4O3 — CID 59738264

IUPACethyl 6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1ccc(C(=O)NCc2cccnc2)c(NCCc2cccc(F)c2)n1
InChIInChI=1S/C23H23FN4O3/c1-2-31-23(30)20-9-8-19(22(29)27-15-17-6-4-11-25-14-17)21(28-20)26-12-10-16-5-3-7-18(24)13-16/h3-9,11,13-14H,2,10,12,15H2,1H3,(H,26,28)(H,27,29)
InChIKeyCSWZSBWUZCRUDR-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.38
Rot. Bonds9

About ethyl 6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)pyridine-2-carboxylate

ethyl 6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)pyridine-2-carboxylate (PubChem CID 59738264) has the molecular formula C23H23FN4O3 and a molecular weight of 422.46 g/mol. Its IUPAC name is ethyl 6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)pyridine-2-carboxylate
PubChem CID59738264
Molecular FormulaC23H23FN4O3
Molecular Weight422.46 g/mol
Exact Mass422.18
IUPAC Nameethyl 6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1ccc(C(=O)NCc2cccnc2)c(NCCc2cccc(F)c2)n1
InChIInChI=1S/C23H23FN4O3/c1-2-31-23(30)20-9-8-19(22(29)27-15-17-6-4-11-25-14-17)21(28-20)26-12-10-16-5-3-7-18(24)13-16/h3-9,11,13-14H,2,10,12,15H2,1H3,(H,26,28)(H,27,29)
InChIKeyCSWZSBWUZCRUDR-UHFFFAOYSA-N
XLogP3.38
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)pyridine-2-carboxylate?
The IUPAC name of ethyl 6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)pyridine-2-carboxylate (CID 59738264) is ethyl 6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)pyridine-2-carboxylate is CCOC(=O)c1ccc(C(=O)NCc2cccnc2)c(NCCc2cccc(F)c2)n1.
What is the InChIKey of ethyl 6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)pyridine-2-carboxylate?
The InChIKey is CSWZSBWUZCRUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3/c1-2-31-23(30)20-9-8-19(22(29)27-15-17-6-4-11-25-14-17)21(28-20)26-12-10-16-5-3-7-18(24)13-16/h3-9,11,13-14H,2,10,12,15H2,1H3,(H,26,28)(H,27,29).
What are the key properties of ethyl 6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)pyridine-2-carboxylate?
ethyl 6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)pyridine-2-carboxylate has a molecular weight of 422.46 g/mol, XLogP of 3.38, 9 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-(pyridin-3-ylmethylcarbamoyl)pyridine-2-carboxylate is sourced from PubChem (CID 59738264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).