bis((3S)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one);methane

C33H34F12N10O2 — CID 158432923

IUPACbis((3S)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one);methane
SMILESC.N[C@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.N[C@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/2C16H15F6N5O.CH4/c2*17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22;/h2*4,6,9H,1-3,5,7,23H2;1H4/t2*9-;/m00./s1
InChIKeyHBWLLRJPFQMRLA-NAWJVIAPSA-N
MW830.68 g/mol
LogP4.67
Rot. Bonds8

About bis((3S)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one);methane

bis((3S)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one);methane (PubChem CID 158432923) has the molecular formula C33H34F12N10O2 and a molecular weight of 830.68 g/mol. Its IUPAC name is bis((3S)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one);methane.

Molecular Properties

Compound Namebis((3S)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one);methane
PubChem CID158432923
Molecular FormulaC33H34F12N10O2
Molecular Weight830.68 g/mol
Exact Mass830.27
IUPAC Namebis((3S)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one);methane
SMILESC.N[C@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.N[C@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/2C16H15F6N5O.CH4/c2*17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22;/h2*4,6,9H,1-3,5,7,23H2;1H4/t2*9-;/m00./s1
InChIKeyHBWLLRJPFQMRLA-NAWJVIAPSA-N
XLogP4.67
TPSA154.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500830.68
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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3-Amino-1-(3-(trifluoromethyl)-5,6-dihydro(1,2,4)triazolo(4,3-a)pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
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7-[(3R)-3-Amino-4-(2,5-difluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazine
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Frequently Asked Questions

What is the IUPAC name of bis((3S)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one);methane?
The IUPAC name of bis((3S)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one);methane (CID 158432923) is bis((3S)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one);methane.
What is the SMILES notation for bis((3S)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one);methane?
The canonical SMILES for bis((3S)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one);methane is C.N[C@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.N[C@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of bis((3S)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one);methane?
The InChIKey is HBWLLRJPFQMRLA-NAWJVIAPSA-N. The full InChI is InChI=1S/2C16H15F6N5O.CH4/c2*17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22;/h2*4,6,9H,1-3,5,7,23H2;1H4/t2*9-;/m00./s1.
What are the key properties of bis((3S)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one);methane?
bis((3S)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one);methane has a molecular weight of 830.68 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis((3S)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one);methane is sourced from PubChem (CID 158432923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).