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

C24H24F3N5O — CID 139349576

IUPAC2-[6-(1-methylcyclopropyl)-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(N2Cc3c(cccc3C(F)(F)F)C2=O)nc(C2(C)CC2)c1
InChIInChI=1S/C24H24F3N5O/c1-14(9-21-30-28-13-31(21)3)15-10-19(23(2)7-8-23)29-20(11-15)32-12-17-16(22(32)33)5-4-6-18(17)24(25,26)27/h4-6,10-11,13-14H,7-9,12H2,1-3H3/t14-/m1/s1
InChIKeyDJOOIPFLZUNXFJ-CQSZACIVSA-N
MW455.48 g/mol
LogP4.79
Rot. Bonds5

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

2-[6-(1-methylcyclopropyl)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139349576) has the molecular formula C24H24F3N5O and a molecular weight of 455.48 g/mol. Its IUPAC name is 2-[6-(1-methylcyclopropyl)-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-(1-methylcyclopropyl)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139349576
Molecular FormulaC24H24F3N5O
Molecular Weight455.48 g/mol
Exact Mass455.19
IUPAC Name2-[6-(1-methylcyclopropyl)-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(N2Cc3c(cccc3C(F)(F)F)C2=O)nc(C2(C)CC2)c1
InChIInChI=1S/C24H24F3N5O/c1-14(9-21-30-28-13-31(21)3)15-10-19(23(2)7-8-23)29-20(11-15)32-12-17-16(22(32)33)5-4-6-18(17)24(25,26)27/h4-6,10-11,13-14H,7-9,12H2,1-3H3/t14-/m1/s1
InChIKeyDJOOIPFLZUNXFJ-CQSZACIVSA-N
XLogP4.79
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[6-(1-methylcyclopropyl)-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

[3,3-Difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-naphthalen-2-ylmethanone
CID 118471136
3-[3-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile
CID 155324532
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
Cbl-b-IN-3
CID 155449671
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
2-[6-[4-[(2S)-butan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-4-(methylaminomethyl)-6-pyrrolidin-1-yl-3H-isoindol-1-one
CID 166627131
3-(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-N-cyclopropyl-5-fluoro-4-methylbenzamide
CID 25054452
N-cyclopropyl-3-fluoro-4-methyl-5-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)benzamide
CID 25060358
N-cyclopropyl-4-methyl-3-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]benzamide
CID 25061132
(4-Fluoro-3-methylphenyl)-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
CID 118471525
[3,3-Difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 118471813

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1-methylcyclopropyl)-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-(1-methylcyclopropyl)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139349576) is 2-[6-(1-methylcyclopropyl)-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-(1-methylcyclopropyl)-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-(1-methylcyclopropyl)-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(N2Cc3c(cccc3C(F)(F)F)C2=O)nc(C2(C)CC2)c1.
What is the InChIKey of 2-[6-(1-methylcyclopropyl)-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 DJOOIPFLZUNXFJ-CQSZACIVSA-N. The full InChI is InChI=1S/C24H24F3N5O/c1-14(9-21-30-28-13-31(21)3)15-10-19(23(2)7-8-23)29-20(11-15)32-12-17-16(22(32)33)5-4-6-18(17)24(25,26)27/h4-6,10-11,13-14H,7-9,12H2,1-3H3/t14-/m1/s1.
What are the key properties of 2-[6-(1-methylcyclopropyl)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[6-(1-methylcyclopropyl)-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 455.48 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1-methylcyclopropyl)-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 139349576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).