(2S)-2-N-benzyl-3,3,3-trifluoro-1-N-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]propane-1,2-diamine

C17H16F6N6 — CID 124721244

IUPAC(2S)-2-N-benzyl-3,3,3-trifluoro-1-N-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]propane-1,2-diamine
SMILESCc1cc(NC[C@H](NCc2ccccc2)C(F)(F)F)n2nc(C(F)(F)F)nc2n1
InChIInChI=1S/C17H16F6N6/c1-10-7-13(29-15(26-10)27-14(28-29)17(21,22)23)25-9-12(16(18,19)20)24-8-11-5-3-2-4-6-11/h2-7,12,24-25H,8-9H2,1H3/t12-/m0/s1
InChIKeyAAOOPTOPCKRNDW-LBPRGKRZSA-N
MW418.35 g/mol
LogP3.58
Rot. Bonds6

About (2S)-2-N-benzyl-3,3,3-trifluoro-1-N-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]propane-1,2-diamine

(2S)-2-N-benzyl-3,3,3-trifluoro-1-N-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]propane-1,2-diamine (PubChem CID 124721244) has the molecular formula C17H16F6N6 and a molecular weight of 418.35 g/mol. Its IUPAC name is (2S)-2-N-benzyl-3,3,3-trifluoro-1-N-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-2-N-benzyl-3,3,3-trifluoro-1-N-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]propane-1,2-diamine
PubChem CID124721244
Molecular FormulaC17H16F6N6
Molecular Weight418.35 g/mol
Exact Mass418.13
IUPAC Name(2S)-2-N-benzyl-3,3,3-trifluoro-1-N-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]propane-1,2-diamine
SMILESCc1cc(NC[C@H](NCc2ccccc2)C(F)(F)F)n2nc(C(F)(F)F)nc2n1
InChIInChI=1S/C17H16F6N6/c1-10-7-13(29-15(26-10)27-14(28-29)17(21,22)23)25-9-12(16(18,19)20)24-8-11-5-3-2-4-6-11/h2-7,12,24-25H,8-9H2,1H3/t12-/m0/s1
InChIKeyAAOOPTOPCKRNDW-LBPRGKRZSA-N
XLogP3.58
TPSA67.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.35
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-N-benzyl-3,3,3-trifluoro-1-N-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]propane-1,2-diamine with MolForge

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Related Compounds

5-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133287054
5-methyl-N-[(2S)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 97340074
N-[[3-(difluoromethoxy)phenyl]methyl]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 49430311
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 55590946
N-[[3-(dimethylamino)phenyl]methyl]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133279688
5-[[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1,3-dihydrobenzimidazol-2-one
CID 133453467
N-(1-benzylpyrazol-3-yl)-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133289683
5-methyl-N-[(2R)-2-methyl-3-pyrazol-1-ylpropyl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 94431648
5-methyl-N-[(2-piperidin-1-ylphenyl)methyl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133439798
5-methyl-N-[2-(3-methyl-2-pyridinyl)ethyl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 127265997
5-methyl-N-[(1-propylcyclopropyl)methyl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133380513
5-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133277205

Frequently Asked Questions

What is the IUPAC name of (2S)-2-N-benzyl-3,3,3-trifluoro-1-N-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]propane-1,2-diamine?
The IUPAC name of (2S)-2-N-benzyl-3,3,3-trifluoro-1-N-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]propane-1,2-diamine (CID 124721244) is (2S)-2-N-benzyl-3,3,3-trifluoro-1-N-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]propane-1,2-diamine.
What is the SMILES notation for (2S)-2-N-benzyl-3,3,3-trifluoro-1-N-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]propane-1,2-diamine?
The canonical SMILES for (2S)-2-N-benzyl-3,3,3-trifluoro-1-N-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]propane-1,2-diamine is Cc1cc(NC[C@H](NCc2ccccc2)C(F)(F)F)n2nc(C(F)(F)F)nc2n1.
What is the InChIKey of (2S)-2-N-benzyl-3,3,3-trifluoro-1-N-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]propane-1,2-diamine?
The InChIKey is AAOOPTOPCKRNDW-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H16F6N6/c1-10-7-13(29-15(26-10)27-14(28-29)17(21,22)23)25-9-12(16(18,19)20)24-8-11-5-3-2-4-6-11/h2-7,12,24-25H,8-9H2,1H3/t12-/m0/s1.
What are the key properties of (2S)-2-N-benzyl-3,3,3-trifluoro-1-N-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]propane-1,2-diamine?
(2S)-2-N-benzyl-3,3,3-trifluoro-1-N-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]propane-1,2-diamine has a molecular weight of 418.35 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-N-benzyl-3,3,3-trifluoro-1-N-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]propane-1,2-diamine is sourced from PubChem (CID 124721244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).