7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-tert-butyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide

C20H25F3N6O2 — CID 10026124

IUPAC7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-tert-butyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide
SMILESCC(C)(C)NC(=O)c1nnc2n1CCN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C2
InChIInChI=1S/C20H25F3N6O2/c1-20(2,3)25-19(31)18-27-26-16-10-28(4-5-29(16)18)17(30)8-12(24)6-11-7-14(22)15(23)9-13(11)21/h7,9,12H,4-6,8,10,24H2,1-3H3,(H,25,31)/t12-/m1/s1
InChIKeyBCCRFONTJXIFPI-GFCCVEGCSA-N
MW438.45 g/mol
LogP1.53
Rot. Bonds5

About 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-tert-butyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide

7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-tert-butyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide (PubChem CID 10026124) has the molecular formula C20H25F3N6O2 and a molecular weight of 438.45 g/mol. Its IUPAC name is 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-tert-butyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide.

Molecular Properties

Compound Name7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-tert-butyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide
PubChem CID10026124
Molecular FormulaC20H25F3N6O2
Molecular Weight438.45 g/mol
Exact Mass438.20
IUPAC Name7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-tert-butyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide
SMILESCC(C)(C)NC(=O)c1nnc2n1CCN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C2
InChIInChI=1S/C20H25F3N6O2/c1-20(2,3)25-19(31)18-27-26-16-10-28(4-5-29(16)18)17(30)8-12(24)6-11-7-14(22)15(23)9-13(11)21/h7,9,12H,4-6,8,10,24H2,1-3H3,(H,25,31)/t12-/m1/s1
InChIKeyBCCRFONTJXIFPI-GFCCVEGCSA-N
XLogP1.53
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 51.53
H-Bond Donors ≤ 52
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 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-tert-butyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide?
The IUPAC name of 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-tert-butyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide (CID 10026124) is 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-tert-butyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide.
What is the SMILES notation for 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-tert-butyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide?
The canonical SMILES for 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-tert-butyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide is CC(C)(C)NC(=O)c1nnc2n1CCN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C2.
What is the InChIKey of 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-tert-butyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide?
The InChIKey is BCCRFONTJXIFPI-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H25F3N6O2/c1-20(2,3)25-19(31)18-27-26-16-10-28(4-5-29(16)18)17(30)8-12(24)6-11-7-14(22)15(23)9-13(11)21/h7,9,12H,4-6,8,10,24H2,1-3H3,(H,25,31)/t12-/m1/s1.
What are the key properties of 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-tert-butyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide?
7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-tert-butyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide has a molecular weight of 438.45 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-tert-butyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide is sourced from PubChem (CID 10026124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).