4-[5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]benzamide

C22H21F3N6O2 — CID 53318498

IUPAC4-[5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]benzamide
SMILESNC(=O)c1ccc(-c2nnn3c2CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CC3)cc1
InChIInChI=1S/C22H21F3N6O2/c23-16-10-18(25)17(24)8-14(16)7-15(26)9-20(32)30-5-6-31-19(11-30)21(28-29-31)12-1-3-13(4-2-12)22(27)33/h1-4,8,10,15H,5-7,9,11,26H2,(H2,27,33)/t15-/m1/s1
InChIKeyZTZGOZURSOYWLS-OAHLLOKOSA-N
MW458.44 g/mol
LogP1.76
Rot. Bonds6

About 4-[5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]benzamide

4-[5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]benzamide (PubChem CID 53318498) has the molecular formula C22H21F3N6O2 and a molecular weight of 458.44 g/mol. Its IUPAC name is 4-[5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]benzamide.

Molecular Properties

Compound Name4-[5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]benzamide
PubChem CID53318498
Molecular FormulaC22H21F3N6O2
Molecular Weight458.44 g/mol
Exact Mass458.17
IUPAC Name4-[5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]benzamide
SMILESNC(=O)c1ccc(-c2nnn3c2CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CC3)cc1
InChIInChI=1S/C22H21F3N6O2/c23-16-10-18(25)17(24)8-14(16)7-15(26)9-20(32)30-5-6-31-19(11-30)21(28-29-31)12-1-3-13(4-2-12)22(27)33/h1-4,8,10,15H,5-7,9,11,26H2,(H2,27,33)/t15-/m1/s1
InChIKeyZTZGOZURSOYWLS-OAHLLOKOSA-N
XLogP1.76
TPSA120.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 51.76
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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Related Compounds

(3R)-3-amino-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
CID 53328595
(3R)-3-amino-1-(3-thiophen-2-yl-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;2,2,2-trifluoroacetic acid
CID 53329678
(3R)-3-amino-1-[1-(4-methoxyphenyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
CID 44515257
(3R)-3-amino-1-[1-(6-amino-3-pyridinyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 44516186
(3R)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one
CID 70695073
(3R)-3-amino-1-[1-(4-butan-2-yl-3-fluorophenyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 143807617
N-[7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-4-fluorobenzamide;hydrochloride
CID 174601891
5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzene-1,3-dicarboxylic acid;hydrochloride
CID 11854302
3-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzoic acid
CID 11854299
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;formaldehyde
CID 143429048
7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylic acid;methanamine
CID 46912675
(3R)-3-amino-1-(4-ethyl-1,4-diazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
CID 44571851

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]benzamide?
The IUPAC name of 4-[5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]benzamide (CID 53318498) is 4-[5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]benzamide.
What is the SMILES notation for 4-[5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]benzamide?
The canonical SMILES for 4-[5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]benzamide is NC(=O)c1ccc(-c2nnn3c2CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CC3)cc1.
What is the InChIKey of 4-[5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]benzamide?
The InChIKey is ZTZGOZURSOYWLS-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H21F3N6O2/c23-16-10-18(25)17(24)8-14(16)7-15(26)9-20(32)30-5-6-31-19(11-30)21(28-29-31)12-1-3-13(4-2-12)22(27)33/h1-4,8,10,15H,5-7,9,11,26H2,(H2,27,33)/t15-/m1/s1.
What are the key properties of 4-[5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]benzamide?
4-[5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]benzamide has a molecular weight of 458.44 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]benzamide is sourced from PubChem (CID 53318498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).