methyl 2-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-4-methylpentanoate

C18H24F3N5O3 — CID 18120575

IUPACmethyl 2-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)CCc1c(C)nc2nc(C(F)(F)F)nn2c1C
InChIInChI=1S/C18H24F3N5O3/c1-9(2)8-13(15(28)29-5)23-14(27)7-6-12-10(3)22-17-24-16(18(19,20)21)25-26(17)11(12)4/h9,13H,6-8H2,1-5H3,(H,23,27)
InChIKeyCGFZKPXRDVHPIU-UHFFFAOYSA-N
MW415.42 g/mol
LogP2.40
Rot. Bonds7

About methyl 2-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-4-methylpentanoate

methyl 2-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-4-methylpentanoate (PubChem CID 18120575) has the molecular formula C18H24F3N5O3 and a molecular weight of 415.42 g/mol. Its IUPAC name is methyl 2-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-4-methylpentanoate
PubChem CID18120575
Molecular FormulaC18H24F3N5O3
Molecular Weight415.42 g/mol
Exact Mass415.18
IUPAC Namemethyl 2-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)CCc1c(C)nc2nc(C(F)(F)F)nn2c1C
InChIInChI=1S/C18H24F3N5O3/c1-9(2)8-13(15(28)29-5)23-14(27)7-6-12-10(3)22-17-24-16(18(19,20)21)25-26(17)11(12)4/h9,13H,6-8H2,1-5H3,(H,23,27)
InChIKeyCGFZKPXRDVHPIU-UHFFFAOYSA-N
XLogP2.40
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-4-methylpentanoate?
The IUPAC name of methyl 2-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-4-methylpentanoate (CID 18120575) is methyl 2-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)CCc1c(C)nc2nc(C(F)(F)F)nn2c1C.
What is the InChIKey of methyl 2-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-4-methylpentanoate?
The InChIKey is CGFZKPXRDVHPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N5O3/c1-9(2)8-13(15(28)29-5)23-14(27)7-6-12-10(3)22-17-24-16(18(19,20)21)25-26(17)11(12)4/h9,13H,6-8H2,1-5H3,(H,23,27).
What are the key properties of methyl 2-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-4-methylpentanoate?
methyl 2-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-4-methylpentanoate has a molecular weight of 415.42 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-4-methylpentanoate is sourced from PubChem (CID 18120575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).