methyl 4-[(1-acetylpiperidin-4-yl)methoxy]-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate

C25H31FN4O4 — CID 129023820

IUPACmethyl 4-[(1-acetylpiperidin-4-yl)methoxy]-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
SMILES[H]/N=C(/c1c(OCC2CCN(C(C)=O)CC2)cc(C(=O)OC)nc1Nc1ccc(F)cc1)C(C)C
InChIInChI=1S/C25H31FN4O4/c1-15(2)23(27)22-21(34-14-17-9-11-30(12-10-17)16(3)31)13-20(25(32)33-4)29-24(22)28-19-7-5-18(26)6-8-19/h5-8,13,15,17,27H,9-12,14H2,1-4H3,(H,28,29)/b27-23+
InChIKeyJXIXERUHGMCJIR-SLEBQGDGSA-N
MW470.55 g/mol
LogP4.41
Rot. Bonds8

About methyl 4-[(1-acetylpiperidin-4-yl)methoxy]-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate

methyl 4-[(1-acetylpiperidin-4-yl)methoxy]-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate (PubChem CID 129023820) has the molecular formula C25H31FN4O4 and a molecular weight of 470.55 g/mol. Its IUPAC name is methyl 4-[(1-acetylpiperidin-4-yl)methoxy]-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(1-acetylpiperidin-4-yl)methoxy]-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
PubChem CID129023820
Molecular FormulaC25H31FN4O4
Molecular Weight470.55 g/mol
Exact Mass470.23
IUPAC Namemethyl 4-[(1-acetylpiperidin-4-yl)methoxy]-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
SMILES[H]/N=C(/c1c(OCC2CCN(C(C)=O)CC2)cc(C(=O)OC)nc1Nc1ccc(F)cc1)C(C)C
InChIInChI=1S/C25H31FN4O4/c1-15(2)23(27)22-21(34-14-17-9-11-30(12-10-17)16(3)31)13-20(25(32)33-4)29-24(22)28-19-7-5-18(26)6-8-19/h5-8,13,15,17,27H,9-12,14H2,1-4H3,(H,28,29)/b27-23+
InChIKeyJXIXERUHGMCJIR-SLEBQGDGSA-N
XLogP4.41
TPSA104.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-acetylpiperidin-4-yl)methoxy]-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate?
The IUPAC name of methyl 4-[(1-acetylpiperidin-4-yl)methoxy]-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate (CID 129023820) is methyl 4-[(1-acetylpiperidin-4-yl)methoxy]-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[(1-acetylpiperidin-4-yl)methoxy]-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 4-[(1-acetylpiperidin-4-yl)methoxy]-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate is [H]/N=C(/c1c(OCC2CCN(C(C)=O)CC2)cc(C(=O)OC)nc1Nc1ccc(F)cc1)C(C)C.
What is the InChIKey of methyl 4-[(1-acetylpiperidin-4-yl)methoxy]-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate?
The InChIKey is JXIXERUHGMCJIR-SLEBQGDGSA-N. The full InChI is InChI=1S/C25H31FN4O4/c1-15(2)23(27)22-21(34-14-17-9-11-30(12-10-17)16(3)31)13-20(25(32)33-4)29-24(22)28-19-7-5-18(26)6-8-19/h5-8,13,15,17,27H,9-12,14H2,1-4H3,(H,28,29)/b27-23+.
What are the key properties of methyl 4-[(1-acetylpiperidin-4-yl)methoxy]-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate?
methyl 4-[(1-acetylpiperidin-4-yl)methoxy]-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate has a molecular weight of 470.55 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-acetylpiperidin-4-yl)methoxy]-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate is sourced from PubChem (CID 129023820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).