tert-butyl (2R)-4-methyl-2-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]pentanoate

C17H24F3N5O2 — CID 75395150

IUPACtert-butyl (2R)-4-methyl-2-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]pentanoate
SMILESCc1cc(N[C@H](CC(C)C)C(=O)OC(C)(C)C)n2nc(C(F)(F)F)nc2n1
InChIInChI=1S/C17H24F3N5O2/c1-9(2)7-11(13(26)27-16(4,5)6)22-12-8-10(3)21-15-23-14(17(18,19)20)24-25(12)15/h8-9,11,22H,7H2,1-6H3/t11-/m1/s1
InChIKeySHUKNWNUFPQKAT-LLVKDONJSA-N
MW387.41 g/mol
LogP3.62
Rot. Bonds5

About tert-butyl (2R)-4-methyl-2-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]pentanoate

tert-butyl (2R)-4-methyl-2-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]pentanoate (PubChem CID 75395150) has the molecular formula C17H24F3N5O2 and a molecular weight of 387.41 g/mol. Its IUPAC name is tert-butyl (2R)-4-methyl-2-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]pentanoate.

Molecular Properties

Compound Nametert-butyl (2R)-4-methyl-2-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]pentanoate
PubChem CID75395150
Molecular FormulaC17H24F3N5O2
Molecular Weight387.41 g/mol
Exact Mass387.19
IUPAC Nametert-butyl (2R)-4-methyl-2-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]pentanoate
SMILESCc1cc(N[C@H](CC(C)C)C(=O)OC(C)(C)C)n2nc(C(F)(F)F)nc2n1
InChIInChI=1S/C17H24F3N5O2/c1-9(2)7-11(13(26)27-16(4,5)6)22-12-8-10(3)21-15-23-14(17(18,19)20)24-25(12)15/h8-9,11,22H,7H2,1-6H3/t11-/m1/s1
InChIKeySHUKNWNUFPQKAT-LLVKDONJSA-N
XLogP3.62
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-methyl-2-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]pentanoate?
The IUPAC name of tert-butyl (2R)-4-methyl-2-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]pentanoate (CID 75395150) is tert-butyl (2R)-4-methyl-2-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]pentanoate.
What is the SMILES notation for tert-butyl (2R)-4-methyl-2-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]pentanoate?
The canonical SMILES for tert-butyl (2R)-4-methyl-2-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]pentanoate is Cc1cc(N[C@H](CC(C)C)C(=O)OC(C)(C)C)n2nc(C(F)(F)F)nc2n1.
What is the InChIKey of tert-butyl (2R)-4-methyl-2-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]pentanoate?
The InChIKey is SHUKNWNUFPQKAT-LLVKDONJSA-N. The full InChI is InChI=1S/C17H24F3N5O2/c1-9(2)7-11(13(26)27-16(4,5)6)22-12-8-10(3)21-15-23-14(17(18,19)20)24-25(12)15/h8-9,11,22H,7H2,1-6H3/t11-/m1/s1.
What are the key properties of tert-butyl (2R)-4-methyl-2-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]pentanoate?
tert-butyl (2R)-4-methyl-2-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]pentanoate has a molecular weight of 387.41 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-methyl-2-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]pentanoate is sourced from PubChem (CID 75395150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).