[(2R)-4-[(8R)-8-methyl-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]azanium

C17H18F6N5O+ — CID 24916983

IUPAC[(2R)-4-[(8R)-8-methyl-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]azanium
SMILESC[C@@H]1c2nc(C(F)(F)F)nn2CCN1C(=O)C[C@H]([NH3+])Cc1cc(F)c(F)cc1F
InChIInChI=1S/C17H17F6N5O/c1-8-15-25-16(17(21,22)23)26-28(15)3-2-27(8)14(29)6-10(24)4-9-5-12(19)13(20)7-11(9)18/h5,7-8,10H,2-4,6,24H2,1H3/p+1/t8-,10-/m1/s1
InChIKeyFDEXEPZGMKFCTG-PSASIEDQSA-O
MW422.35 g/mol
LogP1.86
Rot. Bonds4

About [(2R)-4-[(8R)-8-methyl-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]azanium

[(2R)-4-[(8R)-8-methyl-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]azanium (PubChem CID 24916983) has the molecular formula C17H18F6N5O+ and a molecular weight of 422.35 g/mol. Its IUPAC name is [(2R)-4-[(8R)-8-methyl-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]azanium.

Molecular Properties

Compound Name[(2R)-4-[(8R)-8-methyl-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]azanium
PubChem CID24916983
Molecular FormulaC17H18F6N5O+
Molecular Weight422.35 g/mol
Exact Mass422.14
IUPAC Name[(2R)-4-[(8R)-8-methyl-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]azanium
SMILESC[C@@H]1c2nc(C(F)(F)F)nn2CCN1C(=O)C[C@H]([NH3+])Cc1cc(F)c(F)cc1F
InChIInChI=1S/C17H17F6N5O/c1-8-15-25-16(17(21,22)23)26-28(15)3-2-27(8)14(29)6-10(24)4-9-5-12(19)13(20)7-11(9)18/h5,7-8,10H,2-4,6,24H2,1H3/p+1/t8-,10-/m1/s1
InChIKeyFDEXEPZGMKFCTG-PSASIEDQSA-O
XLogP1.86
TPSA78.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.35
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[(8R)-8-methyl-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]azanium?
The IUPAC name of [(2R)-4-[(8R)-8-methyl-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]azanium (CID 24916983) is [(2R)-4-[(8R)-8-methyl-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]azanium.
What is the SMILES notation for [(2R)-4-[(8R)-8-methyl-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]azanium?
The canonical SMILES for [(2R)-4-[(8R)-8-methyl-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]azanium is C[C@@H]1c2nc(C(F)(F)F)nn2CCN1C(=O)C[C@H]([NH3+])Cc1cc(F)c(F)cc1F.
What is the InChIKey of [(2R)-4-[(8R)-8-methyl-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]azanium?
The InChIKey is FDEXEPZGMKFCTG-PSASIEDQSA-O. The full InChI is InChI=1S/C17H17F6N5O/c1-8-15-25-16(17(21,22)23)26-28(15)3-2-27(8)14(29)6-10(24)4-9-5-12(19)13(20)7-11(9)18/h5,7-8,10H,2-4,6,24H2,1H3/p+1/t8-,10-/m1/s1.
What are the key properties of [(2R)-4-[(8R)-8-methyl-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]azanium?
[(2R)-4-[(8R)-8-methyl-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]azanium has a molecular weight of 422.35 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[(8R)-8-methyl-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]azanium is sourced from PubChem (CID 24916983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).