(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

C39H46F11N11O3 — CID 160649549

About (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

(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 (PubChem CID 160649549) has the molecular formula C39H46F11N11O3 and a molecular weight of 925.85 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 160649549
• Molecular Formula: C39H46F11N11O3
• Molecular Weight: 925.85 g/mol
• Exact Mass: 925.36
• IUPAC Name: (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
• SMILES: C.CC1c2nc(C(F)F)nn2C(C)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.CN(C)C(=O)CC1c2nc(C(F)(F)F)nn2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
• InChI: InChI=1S/C20H22F6N6O2.C18H20F5N5O.CH4/c1-30(2)16(33)9-15-18-28-19(20(24,25)26)29-32(18)4-3-31(15)17(34)7-11(27)5-10-6-13(22)14(23)8-12(10)21;1-8-7-27(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;/h6,8,11,15H,3-5,7,9,27H2,1-2H3;4,6,8-9,11,16H,3,5,7,24H2,1-2H3;1H4/t11-,15?;8?,9?,11-;/m11./s1
• InChIKey: RKFUJLLMURCFAT-PECPNJAISA-N
• XLogP: 5.73
• TPSA: 174.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.85
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C.CC1c2nc(C(F)F)nn2C(C)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.CN(C)C(=O)CC1c2nc(C(F)(F)F)nn2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.

What is the InChIKey of (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?

The InChIKey is RKFUJLLMURCFAT-PECPNJAISA-N. The full InChI is InChI=1S/C20H22F6N6O2.C18H20F5N5O.CH4/c1-30(2)16(33)9-15-18-28-19(20(24,25)26)29-32(18)4-3-31(15)17(34)7-11(27)5-10-6-13(22)14(23)8-12(10)21;1-8-7-27(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;/h6,8,11,15H,3-5,7,9,27H2,1-2H3;4,6,8-9,11,16H,3,5,7,24H2,1-2H3;1H4/t11-,15?;8?,9?,11-;/m11./s1.

What are the key properties of (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?

(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 has a molecular weight of 925.85 g/mol, XLogP of 5.73, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 160649549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).