[2-(butan-2-ylamino)-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate

C18H20FN3O3 — CID 4780591

IUPAC[2-(butan-2-ylamino)-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate
SMILESCCC(C)NC(=O)COC(=O)c1cccnc1Nc1ccccc1F
InChIInChI=1S/C18H20FN3O3/c1-3-12(2)21-16(23)11-25-18(24)13-7-6-10-20-17(13)22-15-9-5-4-8-14(15)19/h4-10,12H,3,11H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyCKWDBQFDSUYVKI-UHFFFAOYSA-N
MW345.37 g/mol
LogP3.04
Rot. Bonds7

About [2-(butan-2-ylamino)-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate

[2-(butan-2-ylamino)-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate (PubChem CID 4780591) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is [2-(butan-2-ylamino)-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(butan-2-ylamino)-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate
PubChem CID4780591
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Name[2-(butan-2-ylamino)-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate
SMILESCCC(C)NC(=O)COC(=O)c1cccnc1Nc1ccccc1F
InChIInChI=1S/C18H20FN3O3/c1-3-12(2)21-16(23)11-25-18(24)13-7-6-10-20-17(13)22-15-9-5-4-8-14(15)19/h4-10,12H,3,11H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyCKWDBQFDSUYVKI-UHFFFAOYSA-N
XLogP3.04
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(butan-2-ylamino)-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate?
The IUPAC name of [2-(butan-2-ylamino)-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate (CID 4780591) is [2-(butan-2-ylamino)-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate.
What is the SMILES notation for [2-(butan-2-ylamino)-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate?
The canonical SMILES for [2-(butan-2-ylamino)-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate is CCC(C)NC(=O)COC(=O)c1cccnc1Nc1ccccc1F.
What is the InChIKey of [2-(butan-2-ylamino)-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate?
The InChIKey is CKWDBQFDSUYVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3/c1-3-12(2)21-16(23)11-25-18(24)13-7-6-10-20-17(13)22-15-9-5-4-8-14(15)19/h4-10,12H,3,11H2,1-2H3,(H,20,22)(H,21,23).
What are the key properties of [2-(butan-2-ylamino)-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate?
[2-(butan-2-ylamino)-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate has a molecular weight of 345.37 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butan-2-ylamino)-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate is sourced from PubChem (CID 4780591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).