3-amino-1-[2-(difluoromethyl)-5,8-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

C18H20F5N5O — CID 142882752

IUPAC3-amino-1-[2-(difluoromethyl)-5,8-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESCC1c2nc(C(F)F)nn2C(C)CN1C(=O)CC(N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C18H20F5N5O/c1-8-7-27(9(2)18-25-17(16(22)23)26-28(8)18)15(29)5-11(24)3-10-4-13(20)14(21)6-12(10)19/h4,6,8-9,11,16H,3,5,7,24H2,1-2H3
InChIKeySFXLLBHKAWLKOB-UHFFFAOYSA-N
MW417.38 g/mol
LogP3.06
Rot. Bonds5

About 3-amino-1-[2-(difluoromethyl)-5,8-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

3-amino-1-[2-(difluoromethyl)-5,8-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 142882752) has the molecular formula C18H20F5N5O and a molecular weight of 417.38 g/mol. Its IUPAC name is 3-amino-1-[2-(difluoromethyl)-5,8-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name3-amino-1-[2-(difluoromethyl)-5,8-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID142882752
Molecular FormulaC18H20F5N5O
Molecular Weight417.38 g/mol
Exact Mass417.16
IUPAC Name3-amino-1-[2-(difluoromethyl)-5,8-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESCC1c2nc(C(F)F)nn2C(C)CN1C(=O)CC(N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C18H20F5N5O/c1-8-7-27(9(2)18-25-17(16(22)23)26-28(8)18)15(29)5-11(24)3-10-4-13(20)14(21)6-12(10)19/h4,6,8-9,11,16H,3,5,7,24H2,1-2H3
InChIKeySFXLLBHKAWLKOB-UHFFFAOYSA-N
XLogP3.06
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.38
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-amino-1-[2-(difluoromethyl)-5,8-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one with MolForge

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Related Compounds

(3R)-3-amino-1-[2-(difluoromethyl)-5,8-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;2-[7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]-N,N-dimethylacetamide;methane
CID 160649549
(3R)-3-amino-1-[(8S)-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 24777692
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1-propyl-1,4-diazepan-2-one
CID 70338023
(3R)-3-amino-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;2,2,2-trifluoroacetic acid
CID 172867652
3-amino-1-[6-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 56672529
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one
CID 23647121
(3R)-3-amino-1-[(2S)-2-(1-tert-butyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 59650679
5-[(2R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2-methylpiperazine-1-carbonyl]pyridine-3-carboxylic acid
CID 24859861
N-[[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-fluoro-2-methylpropanamide
CID 59651803
1-[(3aS,6aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2,2-dimethylpropan-1-one
CID 54675002
3-amino-1-(5-ethyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
CID 76841115
(8S)-7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-ethyl-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
CID 59548964

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[2-(difluoromethyl)-5,8-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The IUPAC name of 3-amino-1-[2-(difluoromethyl)-5,8-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 142882752) is 3-amino-1-[2-(difluoromethyl)-5,8-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.
What is the SMILES notation for 3-amino-1-[2-(difluoromethyl)-5,8-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The canonical SMILES for 3-amino-1-[2-(difluoromethyl)-5,8-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is CC1c2nc(C(F)F)nn2C(C)CN1C(=O)CC(N)Cc1cc(F)c(F)cc1F.
What is the InChIKey of 3-amino-1-[2-(difluoromethyl)-5,8-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is SFXLLBHKAWLKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F5N5O/c1-8-7-27(9(2)18-25-17(16(22)23)26-28(8)18)15(29)5-11(24)3-10-4-13(20)14(21)6-12(10)19/h4,6,8-9,11,16H,3,5,7,24H2,1-2H3.
What are the key properties of 3-amino-1-[2-(difluoromethyl)-5,8-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
3-amino-1-[2-(difluoromethyl)-5,8-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 417.38 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[2-(difluoromethyl)-5,8-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 142882752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).