[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate

C22H25FN4O5 — CID 55398635

IUPAC[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)COC(=O)c2cccnc2Nc2ccccc2F)CC1
InChIInChI=1S/C22H25FN4O5/c1-2-31-22(30)27-12-9-15(10-13-27)25-19(28)14-32-21(29)16-6-5-11-24-20(16)26-18-8-4-3-7-17(18)23/h3-8,11,15H,2,9-10,12-14H2,1H3,(H,24,26)(H,25,28)
InChIKeySYIKLDAQTLAOPS-UHFFFAOYSA-N
MW444.46 g/mol
LogP2.86
Rot. Bonds7

About [2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate

[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate (PubChem CID 55398635) has the molecular formula C22H25FN4O5 and a molecular weight of 444.46 g/mol. Its IUPAC name is [2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate
PubChem CID55398635
Molecular FormulaC22H25FN4O5
Molecular Weight444.46 g/mol
Exact Mass444.18
IUPAC Name[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)COC(=O)c2cccnc2Nc2ccccc2F)CC1
InChIInChI=1S/C22H25FN4O5/c1-2-31-22(30)27-12-9-15(10-13-27)25-19(28)14-32-21(29)16-6-5-11-24-20(16)26-18-8-4-3-7-17(18)23/h3-8,11,15H,2,9-10,12-14H2,1H3,(H,24,26)(H,25,28)
InChIKeySYIKLDAQTLAOPS-UHFFFAOYSA-N
XLogP2.86
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate?
The IUPAC name of [2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate (CID 55398635) is [2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate.
What is the SMILES notation for [2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate?
The canonical SMILES for [2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate is CCOC(=O)N1CCC(NC(=O)COC(=O)c2cccnc2Nc2ccccc2F)CC1.
What is the InChIKey of [2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate?
The InChIKey is SYIKLDAQTLAOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O5/c1-2-31-22(30)27-12-9-15(10-13-27)25-19(28)14-32-21(29)16-6-5-11-24-20(16)26-18-8-4-3-7-17(18)23/h3-8,11,15H,2,9-10,12-14H2,1H3,(H,24,26)(H,25,28).
What are the key properties of [2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate?
[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate has a molecular weight of 444.46 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate is sourced from PubChem (CID 55398635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).