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

C19H18F6N8O — CID 10254918

IUPAC(3R)-3-amino-1-[8-(1,2,4-triazol-1-ylmethyl)-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2C1Cn1cncn1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C19H18F6N8O/c20-12-6-14(22)13(21)4-10(12)3-11(26)5-16(34)32-1-2-33-17(29-18(30-33)19(23,24)25)15(32)7-31-9-27-8-28-31/h4,6,8-9,11,15H,1-3,5,7,26H2/t11-,15?/m1/s1
InChIKeyALGBOHOONNECEK-ZRKZCGFPSA-N
MW488.40 g/mol
LogP1.85
Rot. Bonds6

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

(3R)-3-amino-1-[8-(1,2,4-triazol-1-ylmethyl)-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 10254918) has the molecular formula C19H18F6N8O and a molecular weight of 488.40 g/mol. Its IUPAC name is (3R)-3-amino-1-[8-(1,2,4-triazol-1-ylmethyl)-2-(trifluoromethyl)-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 Name(3R)-3-amino-1-[8-(1,2,4-triazol-1-ylmethyl)-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID10254918
Molecular FormulaC19H18F6N8O
Molecular Weight488.40 g/mol
Exact Mass488.15
IUPAC Name(3R)-3-amino-1-[8-(1,2,4-triazol-1-ylmethyl)-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2C1Cn1cncn1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C19H18F6N8O/c20-12-6-14(22)13(21)4-10(12)3-11(26)5-16(34)32-1-2-33-17(29-18(30-33)19(23,24)25)15(32)7-31-9-27-8-28-31/h4,6,8-9,11,15H,1-3,5,7,26H2/t11-,15?/m1/s1
InChIKeyALGBOHOONNECEK-ZRKZCGFPSA-N
XLogP1.85
TPSA107.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.40
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 (3R)-3-amino-1-[8-(1,2,4-triazol-1-ylmethyl)-2-(trifluoromethyl)-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 (3R)-3-amino-1-[8-(1,2,4-triazol-1-ylmethyl)-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 10254918) is (3R)-3-amino-1-[8-(1,2,4-triazol-1-ylmethyl)-2-(trifluoromethyl)-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 (3R)-3-amino-1-[8-(1,2,4-triazol-1-ylmethyl)-2-(trifluoromethyl)-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 (3R)-3-amino-1-[8-(1,2,4-triazol-1-ylmethyl)-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is N[C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2C1Cn1cncn1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-3-amino-1-[8-(1,2,4-triazol-1-ylmethyl)-2-(trifluoromethyl)-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 ALGBOHOONNECEK-ZRKZCGFPSA-N. The full InChI is InChI=1S/C19H18F6N8O/c20-12-6-14(22)13(21)4-10(12)3-11(26)5-16(34)32-1-2-33-17(29-18(30-33)19(23,24)25)15(32)7-31-9-27-8-28-31/h4,6,8-9,11,15H,1-3,5,7,26H2/t11-,15?/m1/s1.
What are the key properties of (3R)-3-amino-1-[8-(1,2,4-triazol-1-ylmethyl)-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
(3R)-3-amino-1-[8-(1,2,4-triazol-1-ylmethyl)-2-(trifluoromethyl)-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 488.40 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[8-(1,2,4-triazol-1-ylmethyl)-2-(trifluoromethyl)-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 10254918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).