2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(1,3-thiazol-5-yl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C23H19F3N6OS — CID 139350816

IUPAC2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(1,3-thiazol-5-yl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@H](Cc1nncn1C)c1cc(-c2cncs2)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C23H19F3N6OS/c1-13(6-21-30-28-11-31(21)2)14-7-18(19-9-27-12-34-19)29-20(8-14)32-10-16-15(22(32)33)4-3-5-17(16)23(24,25)26/h3-5,7-9,11-13H,6,10H2,1-2H3/t13-/m1/s1
InChIKeyOJVCBWYMJFTVHB-CYBMUJFWSA-N
MW484.51 g/mol
LogP4.86
Rot. Bonds5

About 2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(1,3-thiazol-5-yl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(1,3-thiazol-5-yl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139350816) has the molecular formula C23H19F3N6OS and a molecular weight of 484.51 g/mol. Its IUPAC name is 2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(1,3-thiazol-5-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]-6-(1,3-thiazol-5-yl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139350816
Molecular FormulaC23H19F3N6OS
Molecular Weight484.51 g/mol
Exact Mass484.13
IUPAC Name2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(1,3-thiazol-5-yl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@H](Cc1nncn1C)c1cc(-c2cncs2)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C23H19F3N6OS/c1-13(6-21-30-28-11-31(21)2)14-7-18(19-9-27-12-34-19)29-20(8-14)32-10-16-15(22(32)33)4-3-5-17(16)23(24,25)26/h3-5,7-9,11-13H,6,10H2,1-2H3/t13-/m1/s1
InChIKeyOJVCBWYMJFTVHB-CYBMUJFWSA-N
XLogP4.86
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(1,3-thiazol-5-yl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one with MolForge

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Related Compounds

3-[[[5-(6-Methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-yl]amino]methyl]benzamide
CID 70697402
US9586962, Example 477
CID 70980992
US9586962, Example 476
CID 70982069
[2-methyl-3-(trifluoromethyl)phenyl]-[(1R,8S)-5-(1,3-thiazol-4-yl)-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone
CID 90414046
N-[1,2-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-1H-imidazol-5-yl]-3-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118392852
N-(6-(2-(4-fluorophenyl) imidazo[1,2-a]pyridin-3-yl) imidazo[1,2-b]pyridazin-2-yl)-3-(thiazol-2-yl)benzamide
CID 118538876
US9550778, chem-us-00214
CID 121263140
2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(1H-pyrazol-4-yl)pyridin-2-yl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139349919
2-[6-(4-methyl-1H-pyrazol-5-yl)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyridin-2-yl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350089
2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyridin-2-yl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350682
2-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridin-2-yl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360975
2-[6-cyclopropyl-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyridin-2-yl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139361297

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(1,3-thiazol-5-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]-6-(1,3-thiazol-5-yl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139350816) is 2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(1,3-thiazol-5-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]-6-(1,3-thiazol-5-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]-6-(1,3-thiazol-5-yl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is C[C@H](Cc1nncn1C)c1cc(-c2cncs2)nc(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]-6-(1,3-thiazol-5-yl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is OJVCBWYMJFTVHB-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H19F3N6OS/c1-13(6-21-30-28-11-31(21)2)14-7-18(19-9-27-12-34-19)29-20(8-14)32-10-16-15(22(32)33)4-3-5-17(16)23(24,25)26/h3-5,7-9,11-13H,6,10H2,1-2H3/t13-/m1/s1.
What are the key properties of 2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(1,3-thiazol-5-yl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(1,3-thiazol-5-yl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 484.51 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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]-6-(1,3-thiazol-5-yl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139350816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).