N-[6-(dimethylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C22H24F4N4O3 — CID 142501139

IUPACN-[6-(dimethylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCN(C)c1cc2c(cc1NC(=O)c1cccc(C(F)(F)F)n1)CN(C[C@@H](F)C(C)(C)O)C2=O
InChIInChI=1S/C22H24F4N4O3/c1-21(2,33)17(23)11-30-10-12-8-15(16(29(3)4)9-13(12)20(30)32)28-19(31)14-6-5-7-18(27-14)22(24,25)26/h5-9,17,33H,10-11H2,1-4H3,(H,28,31)/t17-/m1/s1
InChIKeyCDJXXQBQNHWVKS-QGZVFWFLSA-N
MW468.45 g/mol
LogP3.48
Rot. Bonds6

About N-[6-(dimethylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[6-(dimethylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 142501139) has the molecular formula C22H24F4N4O3 and a molecular weight of 468.45 g/mol. Its IUPAC name is N-[6-(dimethylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[6-(dimethylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID142501139
Molecular FormulaC22H24F4N4O3
Molecular Weight468.45 g/mol
Exact Mass468.18
IUPAC NameN-[6-(dimethylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCN(C)c1cc2c(cc1NC(=O)c1cccc(C(F)(F)F)n1)CN(C[C@@H](F)C(C)(C)O)C2=O
InChIInChI=1S/C22H24F4N4O3/c1-21(2,33)17(23)11-30-10-12-8-15(16(29(3)4)9-13(12)20(30)32)28-19(31)14-6-5-7-18(27-14)22(24,25)26/h5-9,17,33H,10-11H2,1-4H3,(H,28,31)/t17-/m1/s1
InChIKeyCDJXXQBQNHWVKS-QGZVFWFLSA-N
XLogP3.48
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.45
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-(dimethylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[6-(dimethylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 142501139) is N-[6-(dimethylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[6-(dimethylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[6-(dimethylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is CN(C)c1cc2c(cc1NC(=O)c1cccc(C(F)(F)F)n1)CN(C[C@@H](F)C(C)(C)O)C2=O.
What is the InChIKey of N-[6-(dimethylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is CDJXXQBQNHWVKS-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H24F4N4O3/c1-21(2,33)17(23)11-30-10-12-8-15(16(29(3)4)9-13(12)20(30)32)28-19(31)14-6-5-7-18(27-14)22(24,25)26/h5-9,17,33H,10-11H2,1-4H3,(H,28,31)/t17-/m1/s1.
What are the key properties of N-[6-(dimethylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[6-(dimethylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 468.45 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(dimethylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 142501139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).