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'}

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

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Related Compounds

Methyl 5-(4-ethoxyphenyl)-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-7-carboxylate
CID 1518528
(2S)-2-benzamido-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 59665495
(2S)-2-[(2-cyclopropyl-4-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 68898863
(2S)-2-[(4-fluoro-2-methylbenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 68900657
(2S)-2-[(2-ethyl-4-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 69244056
(3S)-3-benzamido-4-[4-[3-[(6-methyl-2-pyridinyl)amino]propoxy]phenyl]butanoic acid
CID 16663331
(2S)-2-[(4-fluoro-2-methoxybenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 70689988
6-(N-(2-amino-2-oxoethyl)anilino)-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide
CID 66799764
Methyl 4-[4-[[5-ethyl-1-[(4-fluorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-2-carboxylate
CID 68020037
N-(3-(4-(benzyloxy)-6-morpholinopyridin-2-yl)-4-methylphenyl)-3-(trifluoromethyl)benzamide
CID 90409402
N-ethyl-2-[4-[(3R)-1-(5-fluoro-6-methyl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]propanamide
CID 117711017
N-ethyl-2-[4-[(3R)-1-(3-fluoro-6-methyl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]propanamide
CID 117711044

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).