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

C22H21FN4O3 — CID 59738267

IUPACmethyl 6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)NCc2cccnc2)c(NCCc2cccc(F)c2)n1
InChIInChI=1S/C22H21FN4O3/c1-30-22(29)19-8-7-18(21(28)26-14-16-5-3-10-24-13-16)20(27-19)25-11-9-15-4-2-6-17(23)12-15/h2-8,10,12-13H,9,11,14H2,1H3,(H,25,27)(H,26,28)
InChIKeyYJOYCNYGUYCHSL-UHFFFAOYSA-N
MW408.43 g/mol
LogP2.99
Rot. Bonds8

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

methyl 6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)pyridine-2-carboxylate (PubChem CID 59738267) has the molecular formula C22H21FN4O3 and a molecular weight of 408.43 g/mol. Its IUPAC name is methyl 6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)pyridine-2-carboxylate
PubChem CID59738267
Molecular FormulaC22H21FN4O3
Molecular Weight408.43 g/mol
Exact Mass408.16
IUPAC Namemethyl 6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)NCc2cccnc2)c(NCCc2cccc(F)c2)n1
InChIInChI=1S/C22H21FN4O3/c1-30-22(29)19-8-7-18(21(28)26-14-16-5-3-10-24-13-16)20(27-19)25-11-9-15-4-2-6-17(23)12-15/h2-8,10,12-13H,9,11,14H2,1H3,(H,25,27)(H,26,28)
InChIKeyYJOYCNYGUYCHSL-UHFFFAOYSA-N
XLogP2.99
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)pyridine-2-carboxylate?
The IUPAC name of methyl 6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)pyridine-2-carboxylate (CID 59738267) is methyl 6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)pyridine-2-carboxylate is COC(=O)c1ccc(C(=O)NCc2cccnc2)c(NCCc2cccc(F)c2)n1.
What is the InChIKey of methyl 6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)pyridine-2-carboxylate?
The InChIKey is YJOYCNYGUYCHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3/c1-30-22(29)19-8-7-18(21(28)26-14-16-5-3-10-24-13-16)20(27-19)25-11-9-15-4-2-6-17(23)12-15/h2-8,10,12-13H,9,11,14H2,1H3,(H,25,27)(H,26,28).
What are the key properties of methyl 6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)pyridine-2-carboxylate?
methyl 6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)pyridine-2-carboxylate has a molecular weight of 408.43 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)pyridine-2-carboxylate is sourced from PubChem (CID 59738267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).