2-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-N-[5-[C-methyl-N-[(Z)-2-(methylideneamino)ethenyl]carbonimidoyl]-2-pyridinyl]-2-oxoacetamide

C26H25FN6O2 — CID 155280244

IUPAC2-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-N-[5-[C-methyl-N-[(Z)-2-(methylideneamino)ethenyl]carbonimidoyl]-2-pyridinyl]-2-oxoacetamide
SMILESC=N/C=C\N=C(/C)c1ccc(NC(=O)C(=O)N2CCC(c3ccnc4ccc(F)cc34)CC2)nc1
InChIInChI=1S/C26H25FN6O2/c1-17(29-12-11-28-2)19-3-6-24(31-16-19)32-25(34)26(35)33-13-8-18(9-14-33)21-7-10-30-23-5-4-20(27)15-22(21)23/h3-7,10-12,15-16,18H,2,8-9,13-14H2,1H3,(H,31,32,34)/b12-11-,29-17+
InChIKeyBTXKOALVZRHHNB-KINUMURKSA-N
MW472.52 g/mol
LogP4.09
Rot. Bonds5

About 2-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-N-[5-[C-methyl-N-[(Z)-2-(methylideneamino)ethenyl]carbonimidoyl]-2-pyridinyl]-2-oxoacetamide

2-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-N-[5-[C-methyl-N-[(Z)-2-(methylideneamino)ethenyl]carbonimidoyl]-2-pyridinyl]-2-oxoacetamide (PubChem CID 155280244) has the molecular formula C26H25FN6O2 and a molecular weight of 472.52 g/mol. Its IUPAC name is 2-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-N-[5-[C-methyl-N-[(Z)-2-(methylideneamino)ethenyl]carbonimidoyl]-2-pyridinyl]-2-oxoacetamide.

Molecular Properties

Compound Name2-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-N-[5-[C-methyl-N-[(Z)-2-(methylideneamino)ethenyl]carbonimidoyl]-2-pyridinyl]-2-oxoacetamide
PubChem CID155280244
Molecular FormulaC26H25FN6O2
Molecular Weight472.52 g/mol
Exact Mass472.20
IUPAC Name2-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-N-[5-[C-methyl-N-[(Z)-2-(methylideneamino)ethenyl]carbonimidoyl]-2-pyridinyl]-2-oxoacetamide
SMILESC=N/C=C\N=C(/C)c1ccc(NC(=O)C(=O)N2CCC(c3ccnc4ccc(F)cc34)CC2)nc1
InChIInChI=1S/C26H25FN6O2/c1-17(29-12-11-28-2)19-3-6-24(31-16-19)32-25(34)26(35)33-13-8-18(9-14-33)21-7-10-30-23-5-4-20(27)15-22(21)23/h3-7,10-12,15-16,18H,2,8-9,13-14H2,1H3,(H,31,32,34)/b12-11-,29-17+
InChIKeyBTXKOALVZRHHNB-KINUMURKSA-N
XLogP4.09
TPSA99.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-2-oxoacetyl]amino]benzamide
CID 139295457
2-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-2-oxoacetic acid
CID 138687677
N-(4-chlorophenyl)-2-[4-(6-fluoroquinolin-4-yl)-3,3-dimethylpiperidin-1-yl]-2-oxoacetamide
CID 139295372
N-(4-chlorophenyl)-2-[4-(6-fluoroquinolin-4-yl)-3-hydroxypiperidin-1-yl]-2-oxoacetamide
CID 138687620
N-(4-fluorophenyl)-1-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]cyclobutane-1-carboxamide
CID 139408558
N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]acetamide
CID 138549886
7-(6-fluoroquinolin-4-yl)-N-(4-methylphenyl)-2-azaspiro[3.5]nonane-2-carboxamide
CID 155419707
1-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-3-(5-pyrimidin-5-yl-2-pyridinyl)propane-1,2-dione
CID 157359002
(2S)-N-(5-chloro-2-pyridinyl)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octane-2-carboxamide
CID 155019173
1-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-N-(3,4,5-trifluorophenyl)cyclobutane-1-carboxamide
CID 139408582
2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide
CID 155016575
1-[6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]ethanone
CID 155419813

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-N-[5-[C-methyl-N-[(Z)-2-(methylideneamino)ethenyl]carbonimidoyl]-2-pyridinyl]-2-oxoacetamide?
The IUPAC name of 2-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-N-[5-[C-methyl-N-[(Z)-2-(methylideneamino)ethenyl]carbonimidoyl]-2-pyridinyl]-2-oxoacetamide (CID 155280244) is 2-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-N-[5-[C-methyl-N-[(Z)-2-(methylideneamino)ethenyl]carbonimidoyl]-2-pyridinyl]-2-oxoacetamide.
What is the SMILES notation for 2-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-N-[5-[C-methyl-N-[(Z)-2-(methylideneamino)ethenyl]carbonimidoyl]-2-pyridinyl]-2-oxoacetamide?
The canonical SMILES for 2-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-N-[5-[C-methyl-N-[(Z)-2-(methylideneamino)ethenyl]carbonimidoyl]-2-pyridinyl]-2-oxoacetamide is C=N/C=C\N=C(/C)c1ccc(NC(=O)C(=O)N2CCC(c3ccnc4ccc(F)cc34)CC2)nc1.
What is the InChIKey of 2-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-N-[5-[C-methyl-N-[(Z)-2-(methylideneamino)ethenyl]carbonimidoyl]-2-pyridinyl]-2-oxoacetamide?
The InChIKey is BTXKOALVZRHHNB-KINUMURKSA-N. The full InChI is InChI=1S/C26H25FN6O2/c1-17(29-12-11-28-2)19-3-6-24(31-16-19)32-25(34)26(35)33-13-8-18(9-14-33)21-7-10-30-23-5-4-20(27)15-22(21)23/h3-7,10-12,15-16,18H,2,8-9,13-14H2,1H3,(H,31,32,34)/b12-11-,29-17+.
What are the key properties of 2-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-N-[5-[C-methyl-N-[(Z)-2-(methylideneamino)ethenyl]carbonimidoyl]-2-pyridinyl]-2-oxoacetamide?
2-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-N-[5-[C-methyl-N-[(Z)-2-(methylideneamino)ethenyl]carbonimidoyl]-2-pyridinyl]-2-oxoacetamide has a molecular weight of 472.52 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-N-[5-[C-methyl-N-[(Z)-2-(methylideneamino)ethenyl]carbonimidoyl]-2-pyridinyl]-2-oxoacetamide is sourced from PubChem (CID 155280244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).