2-[6-(cyclobutylamino)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C24H25F3N6O — CID 139350842

IUPAC2-[6-(cyclobutylamino)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@H](Cc1nncn1C)c1cc(NC2CCC2)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C24H25F3N6O/c1-14(9-22-31-28-13-32(22)2)15-10-20(29-16-5-3-6-16)30-21(11-15)33-12-18-17(23(33)34)7-4-8-19(18)24(25,26)27/h4,7-8,10-11,13-14,16H,3,5-6,9,12H2,1-2H3,(H,29,30)/t14-/m1/s1
InChIKeyHVKOTKWMOQSINP-CQSZACIVSA-N
MW470.50 g/mol
LogP4.70
Rot. Bonds6

About 2-[6-(cyclobutylamino)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[6-(cyclobutylamino)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139350842) has the molecular formula C24H25F3N6O and a molecular weight of 470.50 g/mol. Its IUPAC name is 2-[6-(cyclobutylamino)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[6-(cyclobutylamino)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139350842
Molecular FormulaC24H25F3N6O
Molecular Weight470.50 g/mol
Exact Mass470.20
IUPAC Name2-[6-(cyclobutylamino)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@H](Cc1nncn1C)c1cc(NC2CCC2)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C24H25F3N6O/c1-14(9-22-31-28-13-32(22)2)15-10-20(29-16-5-3-6-16)30-21(11-15)33-12-18-17(23(33)34)7-4-8-19(18)24(25,26)27/h4,7-8,10-11,13-14,16H,3,5-6,9,12H2,1-2H3,(H,29,30)/t14-/m1/s1
InChIKeyHVKOTKWMOQSINP-CQSZACIVSA-N
XLogP4.70
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[6-(cyclobutylamino)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one with MolForge

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Related Compounds

6-(dimethylamino)-4-((methylamino)methyl)-2-(6-(4-(propan-2-yl)-4H-1,2,4-triazol-3-yl)pyridin-2-yl)-1H,2H,3H-pyrrolo(3,4-c)pyridin-1-one
CID 146572046
N-cyclopropyl-3-fluoro-4-methyl-5-[3-(1-methylcyclopropyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]benzamide
CID 25060878
Cbl-b-IN-3
CID 155449671
3-(3-Tert-Butyl[1,2,4]triazolo[4,3-A]pyridin-7-Yl)-N-Cyclopropyl-4-Methylbenzamide
CID 25059320
US11142525, Example 17
CID 146571961
US11142525, Example 63
CID 146572106
US11684616, Example 140
CID 157026830
2-[6-[4-[(2S)-butan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-(dimethylamino)-4-(methylaminomethyl)-3H-isoindol-1-one
CID 157038858
(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-3-(dimethylcarbamoyl)-1-oxo-3-(4-{[1,2,4]triazolo[1,5-a]pyridin-6-yl}phenyl)propan-2-aminium; 2,2,2-trifluoroacetate
CID 91895724
(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-3-(dimethylcarbamoyl)-1-oxo-3-(4-{[1,2,4]triazolo[1,5-a]pyridin-7-yl}phenyl)propan-2-aminium; 2,2,2-trifluoroacetate
CID 91895725
2-{6-[4-(Propan-2-Yl)-4h-1,2,4-Triazol-3-Yl]pyridin-2-Yl}-2,3-Dihydro-1h-Isoindol-1-One
CID 127053602
5-[2-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-(trifluoromethyl)-3H-isoindol-1-one
CID 154700581

Frequently Asked Questions

What is the IUPAC name of 2-[6-(cyclobutylamino)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[6-(cyclobutylamino)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139350842) is 2-[6-(cyclobutylamino)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[6-(cyclobutylamino)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[6-(cyclobutylamino)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is C[C@H](Cc1nncn1C)c1cc(NC2CCC2)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1.
What is the InChIKey of 2-[6-(cyclobutylamino)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is HVKOTKWMOQSINP-CQSZACIVSA-N. The full InChI is InChI=1S/C24H25F3N6O/c1-14(9-22-31-28-13-32(22)2)15-10-20(29-16-5-3-6-16)30-21(11-15)33-12-18-17(23(33)34)7-4-8-19(18)24(25,26)27/h4,7-8,10-11,13-14,16H,3,5-6,9,12H2,1-2H3,(H,29,30)/t14-/m1/s1.
What are the key properties of 2-[6-(cyclobutylamino)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[6-(cyclobutylamino)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 470.50 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(cyclobutylamino)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139350842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).