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

C24H25F3N6O2 — CID 139350646

IUPAC2-[6-[(3-methyloxetan-3-yl)amino]-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(NC2(C)COC2)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C24H25F3N6O2/c1-14(7-21-31-28-13-32(21)3)15-8-19(30-23(2)11-35-12-23)29-20(9-15)33-10-17-16(22(33)34)5-4-6-18(17)24(25,26)27/h4-6,8-9,13-14H,7,10-12H2,1-3H3,(H,29,30)/t14-/m1/s1
InChIKeyGLXYTHZWYIYGHX-CQSZACIVSA-N
MW486.50 g/mol
LogP3.94
Rot. Bonds6

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

2-[6-[(3-methyloxetan-3-yl)amino]-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139350646) has the molecular formula C24H25F3N6O2 and a molecular weight of 486.50 g/mol. Its IUPAC name is 2-[6-[(3-methyloxetan-3-yl)amino]-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-[(3-methyloxetan-3-yl)amino]-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139350646
Molecular FormulaC24H25F3N6O2
Molecular Weight486.50 g/mol
Exact Mass486.20
IUPAC Name2-[6-[(3-methyloxetan-3-yl)amino]-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(NC2(C)COC2)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C24H25F3N6O2/c1-14(7-21-31-28-13-32(21)3)15-8-19(30-23(2)11-35-12-23)29-20(9-15)33-10-17-16(22(33)34)5-4-6-18(17)24(25,26)27/h4-6,8-9,13-14H,7,10-12H2,1-3H3,(H,29,30)/t14-/m1/s1
InChIKeyGLXYTHZWYIYGHX-CQSZACIVSA-N
XLogP3.94
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[6-[(3-methyloxetan-3-yl)amino]-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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Launch Full Analysis

Related Compounds

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
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
N-cyclopropyl-3-fluoro-5-[3-(2-methoxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-4-methylbenzamide
CID 25060631
N-cyclopropyl-3-[3-(1-methoxyethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-4-methylbenzamide
CID 70686958
Cbl-b-IN-9
CID 167404364
2-[6-(ethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]pyridin-2-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 155190659
N-cyclopropyl-3-fluoro-5-[3-(1-methoxyethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-4-methylbenzamide
CID 70686959
2-[6-[4-[(2R)-butan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one
CID 134136917
2-[6-[4-[(2S)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one
CID 134137951
2-[6-[4-(1-fluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one
CID 134141475
2-[6-[4-(oxetan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one
CID 134144068
2-[6-[4-[(2S)-butan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one
CID 134145495

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3-methyloxetan-3-yl)amino]-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-[(3-methyloxetan-3-yl)amino]-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139350646) is 2-[6-[(3-methyloxetan-3-yl)amino]-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-[(3-methyloxetan-3-yl)amino]-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-[(3-methyloxetan-3-yl)amino]-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(NC2(C)COC2)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1.
What is the InChIKey of 2-[6-[(3-methyloxetan-3-yl)amino]-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 GLXYTHZWYIYGHX-CQSZACIVSA-N. The full InChI is InChI=1S/C24H25F3N6O2/c1-14(7-21-31-28-13-32(21)3)15-8-19(30-23(2)11-35-12-23)29-20(9-15)33-10-17-16(22(33)34)5-4-6-18(17)24(25,26)27/h4-6,8-9,13-14H,7,10-12H2,1-3H3,(H,29,30)/t14-/m1/s1.
What are the key properties of 2-[6-[(3-methyloxetan-3-yl)amino]-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[6-[(3-methyloxetan-3-yl)amino]-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 486.50 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(3-methyloxetan-3-yl)amino]-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 139350646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).