(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone

C18H17F3N6O2 — CID 100738443

IUPAC(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
SMILESCc1cc(C)n2nc(C(=O)N3CC[C@H](Oc4cc(C(F)(F)F)ccn4)C3)nc2n1
InChIInChI=1S/C18H17F3N6O2/c1-10-7-11(2)27-17(23-10)24-15(25-27)16(28)26-6-4-13(9-26)29-14-8-12(3-5-22-14)18(19,20)21/h3,5,7-8,13H,4,6,9H2,1-2H3/t13-/m0/s1
InChIKeyQEYJUBXSDCOJIY-ZDUSSCGKSA-N
MW406.37 g/mol
LogP2.45
Rot. Bonds3

About (5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone

(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone (PubChem CID 100738443) has the molecular formula C18H17F3N6O2 and a molecular weight of 406.37 g/mol. Its IUPAC name is (5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
PubChem CID100738443
Molecular FormulaC18H17F3N6O2
Molecular Weight406.37 g/mol
Exact Mass406.14
IUPAC Name(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
SMILESCc1cc(C)n2nc(C(=O)N3CC[C@H](Oc4cc(C(F)(F)F)ccn4)C3)nc2n1
InChIInChI=1S/C18H17F3N6O2/c1-10-7-11(2)27-17(23-10)24-15(25-27)16(28)26-6-4-13(9-26)29-14-8-12(3-5-22-14)18(19,20)21/h3,5,7-8,13H,4,6,9H2,1-2H3/t13-/m0/s1
InChIKeyQEYJUBXSDCOJIY-ZDUSSCGKSA-N
XLogP2.45
TPSA85.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone with MolForge

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Related Compounds

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US20240025908, Example 23
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Forazapadin
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[5-(4-Methoxyphenyl)-7-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-2-yl](morpholino)methanone
CID 645917
7-methyl-N-[2-propoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 17529594
N-[2-(3,5-Dimethylpyrazol-1-yl)-6-[(R)-2-(pyridin-2-yloxymethyl) pyrrolidin-1-yl]pyrimidin-4-yl]acetamide
CID 25208107
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[1-methyl-6-(pyridin-2-ylmethoxy)pyrazolo[5,4-b]pyridin-3-yl]-[(2R)-2-methylpyrrolidin-1-yl]methanone
CID 76321786
N,N-diethyl-1-methyl-6-(pyridin-2-ylmethoxy)pyrazolo[5,4-b]pyridine-3-carboxamide
CID 76328955
N-(3-fluoro-2-pyridinyl)-5-[6-[(3S)-1-methylpyrrolidin-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]pyrimidin-2-amine
CID 90677029

Frequently Asked Questions

What is the IUPAC name of (5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone?
The IUPAC name of (5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone (CID 100738443) is (5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone?
The canonical SMILES for (5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone is Cc1cc(C)n2nc(C(=O)N3CC[C@H](Oc4cc(C(F)(F)F)ccn4)C3)nc2n1.
What is the InChIKey of (5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone?
The InChIKey is QEYJUBXSDCOJIY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H17F3N6O2/c1-10-7-11(2)27-17(23-10)24-15(25-27)16(28)26-6-4-13(9-26)29-14-8-12(3-5-22-14)18(19,20)21/h3,5,7-8,13H,4,6,9H2,1-2H3/t13-/m0/s1.
What are the key properties of (5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone?
(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone has a molecular weight of 406.37 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 100738443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).