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

C22H22ClF3N6O2 — CID 53318497

IUPAC4-[5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]benzamide;hydrochloride
SMILESCl.NC(=O)c1ccc(-c2nnn3c2CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CC3)cc1
InChIInChI=1S/C22H21F3N6O2.ClH/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);1H/t15-;/m1./s1
InChIKeyBZZZAQIXXZSWLW-XFULWGLBSA-N
MW494.91 g/mol
LogP2.19
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;hydrochloride

4-[5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]benzamide;hydrochloride (PubChem CID 53318497) has the molecular formula C22H22ClF3N6O2 and a molecular weight of 494.91 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;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]benzamide;hydrochloride
PubChem CID53318497
Molecular FormulaC22H22ClF3N6O2
Molecular Weight494.91 g/mol
Exact Mass494.14
IUPAC Name4-[5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]benzamide;hydrochloride
SMILESCl.NC(=O)c1ccc(-c2nnn3c2CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CC3)cc1
InChIInChI=1S/C22H21F3N6O2.ClH/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);1H/t15-;/m1./s1
InChIKeyBZZZAQIXXZSWLW-XFULWGLBSA-N
XLogP2.19
TPSA120.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.91
LogP ≤ 52.19
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-4-(2,5-difluorophenyl)-1-[3-(4-fluorophenyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
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
(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
[4-(5-Fluoro-benzotriazol-1-yl)-piperidin-1-yl]-m-tolyl-methanone
CID 645649
[4-(Benzotriazol-1-yl)piperidin-1-yl]-(4-fluorophenyl)methanone
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-(trifluoromethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(E)-but-2-enedioic acid
CID 52918280
(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
5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-3-carboxamide;hydrochloride
CID 53318491
5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N,N-dimethyl-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-3-carboxamide;hydrochloride
CID 53318493
4-[5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]benzonitrile;hydrochloride
CID 53318495

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;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]benzamide;hydrochloride (CID 53318497) is 4-[5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]benzamide;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]benzamide;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]benzamide;hydrochloride is Cl.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;hydrochloride?
The InChIKey is BZZZAQIXXZSWLW-XFULWGLBSA-N. The full InChI is InChI=1S/C22H21F3N6O2.ClH/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);1H/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;hydrochloride?
4-[5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]benzamide;hydrochloride has a molecular weight of 494.91 g/mol, XLogP of 2.19, 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;hydrochloride is sourced from PubChem (CID 53318497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).