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

C24H26ClF3N6O2 — CID 53326371

IUPAC4-[5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]-N,N-dimethylbenzamide;hydrochloride
SMILESCN(C)C(=O)c1ccc(-c2nnn3c2CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CC3)cc1.Cl
InChIInChI=1S/C24H25F3N6O2.ClH/c1-31(2)24(35)15-5-3-14(4-6-15)23-21-13-32(7-8-33(21)30-29-23)22(34)11-17(28)9-16-10-19(26)20(27)12-18(16)25;/h3-6,10,12,17H,7-9,11,13,28H2,1-2H3;1H/t17-;/m1./s1
InChIKeyRZMUJBABVKWBNV-UNTBIKODSA-N
MW522.96 g/mol
LogP2.79
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]-N,N-dimethylbenzamide;hydrochloride

4-[5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]-N,N-dimethylbenzamide;hydrochloride (PubChem CID 53326371) has the molecular formula C24H26ClF3N6O2 and a molecular weight of 522.96 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]-N,N-dimethylbenzamide;hydrochloride.

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]-N,N-dimethylbenzamide;hydrochloride
PubChem CID53326371
Molecular FormulaC24H26ClF3N6O2
Molecular Weight522.96 g/mol
Exact Mass522.18
IUPAC Name4-[5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]-N,N-dimethylbenzamide;hydrochloride
SMILESCN(C)C(=O)c1ccc(-c2nnn3c2CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CC3)cc1.Cl
InChIInChI=1S/C24H25F3N6O2.ClH/c1-31(2)24(35)15-5-3-14(4-6-15)23-21-13-32(7-8-33(21)30-29-23)22(34)11-17(28)9-16-10-19(26)20(27)12-18(16)25;/h3-6,10,12,17H,7-9,11,13,28H2,1-2H3;1H/t17-;/m1./s1
InChIKeyRZMUJBABVKWBNV-UNTBIKODSA-N
XLogP2.79
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.96
LogP ≤ 52.79
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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Related Compounds

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CID 23645929
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(4-fluorophenyl)-2-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 23645930
CID 155557232
CID 155557232
2-(1-ethyl-4-(2-fluorophenethyl)-3-methyl-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)-N-methyl-2-phenylacetamide
CID 25063701
2-(1-ethyl-4-(3-fluorophenethyl)-3-methyl-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)-N-methyl-2-phenylacetamide
CID 46880389
(R)-2-((S)-1-ethyl-3-methyl-4-(4-(trifluoromethyl)phenethyl)-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)-N-methyl-2-phenylacetamide
CID 46880449
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[4-(5-Fluoro-benzotriazol-1-yl)-piperidin-1-yl]-m-tolyl-methanone
CID 645649
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CID 1469544
2-(1-ethyl-3-methyl-4-(4-(trifluoromethyl)benzyl)-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)-N-methyl-2-phenylacetamide
CID 46880451
(3R)-3-amino-1-[3-(difluoromethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
CID 53318461

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]-N,N-dimethylbenzamide;hydrochloride?
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]-N,N-dimethylbenzamide;hydrochloride (CID 53326371) is 4-[5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]-N,N-dimethylbenzamide;hydrochloride.
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]-N,N-dimethylbenzamide;hydrochloride?
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]-N,N-dimethylbenzamide;hydrochloride is CN(C)C(=O)c1ccc(-c2nnn3c2CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CC3)cc1.Cl.
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]-N,N-dimethylbenzamide;hydrochloride?
The InChIKey is RZMUJBABVKWBNV-UNTBIKODSA-N. The full InChI is InChI=1S/C24H25F3N6O2.ClH/c1-31(2)24(35)15-5-3-14(4-6-15)23-21-13-32(7-8-33(21)30-29-23)22(34)11-17(28)9-16-10-19(26)20(27)12-18(16)25;/h3-6,10,12,17H,7-9,11,13,28H2,1-2H3;1H/t17-;/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]-N,N-dimethylbenzamide;hydrochloride?
4-[5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]-N,N-dimethylbenzamide;hydrochloride has a molecular weight of 522.96 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 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]-N,N-dimethylbenzamide;hydrochloride is sourced from PubChem (CID 53326371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).