2-[7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]-N,N-dimethylacetamide;hydrochloride

C20H23ClF6N6O2 — CID 45263693

IUPAC2-[7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]-N,N-dimethylacetamide;hydrochloride
SMILESCN(C)C(=O)CC1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIInChI=1S/C20H22F6N6O2.ClH/c1-30(2)16(33)9-15-18-28-29-19(20(24,25)26)32(18)4-3-31(15)17(34)7-11(27)5-10-6-13(22)14(23)8-12(10)21;/h6,8,11,15H,3-5,7,9,27H2,1-2H3;1H/t11-,15?;/m1./s1
InChIKeyNSNXYLYKGIWDIN-IXCAENJASA-N
MW528.89 g/mol
LogP2.46
Rot. Bonds6

About 2-[7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]-N,N-dimethylacetamide;hydrochloride

2-[7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]-N,N-dimethylacetamide;hydrochloride (PubChem CID 45263693) has the molecular formula C20H23ClF6N6O2 and a molecular weight of 528.89 g/mol. Its IUPAC name is 2-[7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]-N,N-dimethylacetamide;hydrochloride.

Molecular Properties

Compound Name2-[7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]-N,N-dimethylacetamide;hydrochloride
PubChem CID45263693
Molecular FormulaC20H23ClF6N6O2
Molecular Weight528.89 g/mol
Exact Mass528.15
IUPAC Name2-[7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]-N,N-dimethylacetamide;hydrochloride
SMILESCN(C)C(=O)CC1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIInChI=1S/C20H22F6N6O2.ClH/c1-30(2)16(33)9-15-18-28-29-19(20(24,25)26)32(18)4-3-31(15)17(34)7-11(27)5-10-6-13(22)14(23)8-12(10)21;/h6,8,11,15H,3-5,7,9,27H2,1-2H3;1H/t11-,15?;/m1./s1
InChIKeyNSNXYLYKGIWDIN-IXCAENJASA-N
XLogP2.46
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.89
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]-N,N-dimethylacetamide;hydrochloride?
The IUPAC name of 2-[7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]-N,N-dimethylacetamide;hydrochloride (CID 45263693) is 2-[7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]-N,N-dimethylacetamide;hydrochloride.
What is the SMILES notation for 2-[7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]-N,N-dimethylacetamide;hydrochloride?
The canonical SMILES for 2-[7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]-N,N-dimethylacetamide;hydrochloride is CN(C)C(=O)CC1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl.
What is the InChIKey of 2-[7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]-N,N-dimethylacetamide;hydrochloride?
The InChIKey is NSNXYLYKGIWDIN-IXCAENJASA-N. The full InChI is InChI=1S/C20H22F6N6O2.ClH/c1-30(2)16(33)9-15-18-28-29-19(20(24,25)26)32(18)4-3-31(15)17(34)7-11(27)5-10-6-13(22)14(23)8-12(10)21;/h6,8,11,15H,3-5,7,9,27H2,1-2H3;1H/t11-,15?;/m1./s1.
What are the key properties of 2-[7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]-N,N-dimethylacetamide;hydrochloride?
2-[7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]-N,N-dimethylacetamide;hydrochloride has a molecular weight of 528.89 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]-N,N-dimethylacetamide;hydrochloride is sourced from PubChem (CID 45263693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).