6-[2-[5-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-1H-imidazol-2-yl]-5-nitrophenyl]-6-azaspiro[2.5]octane

C26H28F2N6O2 — CID 169266548

IUPAC6-[2-[5-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-1H-imidazol-2-yl]-5-nitrophenyl]-6-azaspiro[2.5]octane
SMILESO=[N+]([O-])c1ccc(-c2ncc(-c3cccc(N4CCC(F)(F)CC4)n3)[nH]2)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C26H28F2N6O2/c27-26(28)10-14-33(15-11-26)23-3-1-2-20(30-23)21-17-29-24(31-21)19-5-4-18(34(35)36)16-22(19)32-12-8-25(6-7-25)9-13-32/h1-5,16-17H,6-15H2,(H,29,31)
InChIKeyJLIZXSZZVVWUAG-UHFFFAOYSA-N
MW494.55 g/mol
LogP5.66
Rot. Bonds5

About 6-[2-[5-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-1H-imidazol-2-yl]-5-nitrophenyl]-6-azaspiro[2.5]octane

6-[2-[5-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-1H-imidazol-2-yl]-5-nitrophenyl]-6-azaspiro[2.5]octane (PubChem CID 169266548) has the molecular formula C26H28F2N6O2 and a molecular weight of 494.55 g/mol. Its IUPAC name is 6-[2-[5-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-1H-imidazol-2-yl]-5-nitrophenyl]-6-azaspiro[2.5]octane.

Molecular Properties

Compound Name6-[2-[5-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-1H-imidazol-2-yl]-5-nitrophenyl]-6-azaspiro[2.5]octane
PubChem CID169266548
Molecular FormulaC26H28F2N6O2
Molecular Weight494.55 g/mol
Exact Mass494.22
IUPAC Name6-[2-[5-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-1H-imidazol-2-yl]-5-nitrophenyl]-6-azaspiro[2.5]octane
SMILESO=[N+]([O-])c1ccc(-c2ncc(-c3cccc(N4CCC(F)(F)CC4)n3)[nH]2)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C26H28F2N6O2/c27-26(28)10-14-33(15-11-26)23-3-1-2-20(30-23)21-17-29-24(31-21)19-5-4-18(34(35)36)16-22(19)32-12-8-25(6-7-25)9-13-32/h1-5,16-17H,6-15H2,(H,29,31)
InChIKeyJLIZXSZZVVWUAG-UHFFFAOYSA-N
XLogP5.66
TPSA91.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.55
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-(4,4-difluoropiperidin-1-yl)-6-nitropyridine
CID 170943771
N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-1H-1,2,4-triazol-3-yl]phenyl]methanesulfinamide;ethane
CID 169266491
2-(4,4-difluoropiperidin-1-yl)-4-nitrobenzonitrile
CID 170563429
2-(3-nitrophenyl)-6-pyrrolidin-1-ylpyridine
CID 59825455
2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)pyrimidin-2-yl]-6-fluoro-4-nitrobenzamide
CID 171825068
2,2-difluoro-7-(5-nitro-2-pyridinyl)-7-azaspiro[3.5]nonane
CID 118275346
2-(4-nitro-2-pyrrolidin-1-ylphenyl)-3H-quinazolin-4-one
CID 168514605
3-(4,4-difluoropiperidin-1-yl)-2-fluoro-5-nitrobenzonitrile
CID 170563422
3-(5-nitro-2-pyridinyl)-3,9-diazaspiro[5.5]undecane
CID 71302762
2-(6-azaspiro[2.5]octan-6-yl)-4-bromo-N-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]benzamide
CID 163698428
N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[1-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]triazol-4-yl]phenyl]methanesulfinamide
CID 169266373
3-[2-[4-amino-2-(6-azaspiro[2.5]octan-6-yl)phenyl]-1H-imidazol-5-yl]-N-tert-butylbenzenesulfonamide
CID 169266710

Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-1H-imidazol-2-yl]-5-nitrophenyl]-6-azaspiro[2.5]octane?
The IUPAC name of 6-[2-[5-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-1H-imidazol-2-yl]-5-nitrophenyl]-6-azaspiro[2.5]octane (CID 169266548) is 6-[2-[5-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-1H-imidazol-2-yl]-5-nitrophenyl]-6-azaspiro[2.5]octane.
What is the SMILES notation for 6-[2-[5-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-1H-imidazol-2-yl]-5-nitrophenyl]-6-azaspiro[2.5]octane?
The canonical SMILES for 6-[2-[5-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-1H-imidazol-2-yl]-5-nitrophenyl]-6-azaspiro[2.5]octane is O=[N+]([O-])c1ccc(-c2ncc(-c3cccc(N4CCC(F)(F)CC4)n3)[nH]2)c(N2CCC3(CC2)CC3)c1.
What is the InChIKey of 6-[2-[5-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-1H-imidazol-2-yl]-5-nitrophenyl]-6-azaspiro[2.5]octane?
The InChIKey is JLIZXSZZVVWUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N6O2/c27-26(28)10-14-33(15-11-26)23-3-1-2-20(30-23)21-17-29-24(31-21)19-5-4-18(34(35)36)16-22(19)32-12-8-25(6-7-25)9-13-32/h1-5,16-17H,6-15H2,(H,29,31).
What are the key properties of 6-[2-[5-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-1H-imidazol-2-yl]-5-nitrophenyl]-6-azaspiro[2.5]octane?
6-[2-[5-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-1H-imidazol-2-yl]-5-nitrophenyl]-6-azaspiro[2.5]octane has a molecular weight of 494.55 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[5-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-1H-imidazol-2-yl]-5-nitrophenyl]-6-azaspiro[2.5]octane is sourced from PubChem (CID 169266548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).