2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)pyrimidin-2-yl]-6-fluoro-4-nitrobenzamide

C23H25F3N6O3 — CID 171825068

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)pyrimidin-2-yl]-6-fluoro-4-nitrobenzamide
SMILESO=C(Nc1nccc(N2CCC(F)(F)CC2)n1)c1c(F)cc([N+](=O)[O-])cc1N1CCC2(CC1)CC2
InChIInChI=1S/C23H25F3N6O3/c24-16-13-15(32(34)35)14-17(30-9-4-22(2-3-22)5-10-30)19(16)20(33)29-21-27-8-1-18(28-21)31-11-6-23(25,26)7-12-31/h1,8,13-14H,2-7,9-12H2,(H,27,28,29,33)
InChIKeyLJHUPQHXWHEIMX-UHFFFAOYSA-N
MW490.49 g/mol
LogP4.39
Rot. Bonds5

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)pyrimidin-2-yl]-6-fluoro-4-nitrobenzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)pyrimidin-2-yl]-6-fluoro-4-nitrobenzamide (PubChem CID 171825068) has the molecular formula C23H25F3N6O3 and a molecular weight of 490.49 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)pyrimidin-2-yl]-6-fluoro-4-nitrobenzamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)pyrimidin-2-yl]-6-fluoro-4-nitrobenzamide
PubChem CID171825068
Molecular FormulaC23H25F3N6O3
Molecular Weight490.49 g/mol
Exact Mass490.19
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)pyrimidin-2-yl]-6-fluoro-4-nitrobenzamide
SMILESO=C(Nc1nccc(N2CCC(F)(F)CC2)n1)c1c(F)cc([N+](=O)[O-])cc1N1CCC2(CC1)CC2
InChIInChI=1S/C23H25F3N6O3/c24-16-13-15(32(34)35)14-17(30-9-4-22(2-3-22)5-10-30)19(16)20(33)29-21-27-8-1-18(28-21)31-11-6-23(25,26)7-12-31/h1,8,13-14H,2-7,9-12H2,(H,27,28,29,33)
InChIKeyLJHUPQHXWHEIMX-UHFFFAOYSA-N
XLogP4.39
TPSA104.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-fluoro-6-(4-methylpiperidin-1-yl)-4-nitrobenzamide
CID 170950062
2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-4-(ethylsulfanylamino)-6-fluorobenzamide
CID 171825023
N-[4-(4,4-difluoropiperidin-1-yl)pyrimidin-2-yl]-2-(4,4-dimethyl-1,4-azasilinan-1-yl)-4-methylsulfonylbenzamide
CID 171824862
N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-fluoro-6-[(1S,6S)-6-methyl-3-azabicyclo[4.2.0]octan-3-yl]-4-nitrobenzamide
CID 170950058
2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-6-fluoro-4-(2-hydroxyethylsulfonylamino)benzamide
CID 171824899
ethyl 2-[[6-(6-azaspiro[2.5]octan-6-yl)-5-[[4-(4,4-difluoropiperidin-1-yl)pyrimidin-2-yl]carbamoyl]-2-pyridinyl]sulfamoyl]acetate
CID 171825055
2-(6-azaspiro[2.5]octan-6-yl)-4-bromo-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-5-fluorobenzamide
CID 171824857
6-[2-[5-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-1H-imidazol-2-yl]-5-nitrophenyl]-6-azaspiro[2.5]octane
CID 169266548
5-(6-azaspiro[2.5]octan-6-yl)-7-bromo-N-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-2,3-dihydro-1H-indene-4-carboxamide
CID 171487913
4-[4-(2,6-difluoro-4-nitrophenyl)piperazin-1-yl]-2-methylpyrimidine
CID 133458589
2-(6-azaspiro[2.5]octan-6-yl)-4-bromo-N-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]benzamide
CID 163698428
N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-fluoro-4-nitrobenzamide
CID 170950149

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)pyrimidin-2-yl]-6-fluoro-4-nitrobenzamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)pyrimidin-2-yl]-6-fluoro-4-nitrobenzamide (CID 171825068) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)pyrimidin-2-yl]-6-fluoro-4-nitrobenzamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)pyrimidin-2-yl]-6-fluoro-4-nitrobenzamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)pyrimidin-2-yl]-6-fluoro-4-nitrobenzamide is O=C(Nc1nccc(N2CCC(F)(F)CC2)n1)c1c(F)cc([N+](=O)[O-])cc1N1CCC2(CC1)CC2.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)pyrimidin-2-yl]-6-fluoro-4-nitrobenzamide?
The InChIKey is LJHUPQHXWHEIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N6O3/c24-16-13-15(32(34)35)14-17(30-9-4-22(2-3-22)5-10-30)19(16)20(33)29-21-27-8-1-18(28-21)31-11-6-23(25,26)7-12-31/h1,8,13-14H,2-7,9-12H2,(H,27,28,29,33).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)pyrimidin-2-yl]-6-fluoro-4-nitrobenzamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)pyrimidin-2-yl]-6-fluoro-4-nitrobenzamide has a molecular weight of 490.49 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)pyrimidin-2-yl]-6-fluoro-4-nitrobenzamide is sourced from PubChem (CID 171825068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).