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

C20H18F3N5O — CID 139350682

IUPAC2-[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)c1ccnc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C20H18F3N5O/c1-12(8-18-26-25-11-27(18)2)13-6-7-24-17(9-13)28-10-15-14(19(28)29)4-3-5-16(15)20(21,22)23/h3-7,9,11-12H,8,10H2,1-2H3/t12-/m1/s1
InChIKeyYJGCXURQSUGWTC-GFCCVEGCSA-N
MW401.39 g/mol
LogP3.74
Rot. Bonds4

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

2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139350682) has the molecular formula C20H18F3N5O and a molecular weight of 401.39 g/mol. Its IUPAC name is 2-[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-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139350682
Molecular FormulaC20H18F3N5O
Molecular Weight401.39 g/mol
Exact Mass401.15
IUPAC Name2-[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)c1ccnc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C20H18F3N5O/c1-12(8-18-26-25-11-27(18)2)13-6-7-24-17(9-13)28-10-15-14(19(28)29)4-3-5-16(15)20(21,22)23/h3-7,9,11-12H,8,10H2,1-2H3/t12-/m1/s1
InChIKeyYJGCXURQSUGWTC-GFCCVEGCSA-N
XLogP3.74
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 11632560
3-(3-Tert-Butyl[1,2,4]triazolo[4,3-A]pyridin-7-Yl)-N-Cyclopropyl-4-Methylbenzamide
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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
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
N-cyclopropyl-4-methyl-3-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)benzamide
CID 25054177
3-(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-N-cyclopropyl-5-fluoro-4-methylbenzamide
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Frequently Asked Questions

What is the IUPAC name of 2-[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-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139350682) is 2-[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-[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-[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)c1ccnc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1.
What is the InChIKey of 2-[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 YJGCXURQSUGWTC-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H18F3N5O/c1-12(8-18-26-25-11-27(18)2)13-6-7-24-17(9-13)28-10-15-14(19(28)29)4-3-5-16(15)20(21,22)23/h3-7,9,11-12H,8,10H2,1-2H3/t12-/m1/s1.
What are the key properties of 2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[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 401.39 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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 139350682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).