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

C22H20ClF3N6O — CID 53318495

IUPAC4-[5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(-c2nnn3c2CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CC3)cc1
InChIInChI=1S/C22H19F3N6O.ClH/c23-17-10-19(25)18(24)8-15(17)7-16(27)9-21(32)30-5-6-31-20(12-30)22(28-29-31)14-3-1-13(11-26)2-4-14;/h1-4,8,10,16H,5-7,9,12,27H2;1H/t16-;/m1./s1
InChIKeyUSHVMRXCPQLRFF-PKLMIRHRSA-N
MW476.89 g/mol
LogP2.96
Rot. Bonds5

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

4-[5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]benzonitrile;hydrochloride (PubChem CID 53318495) has the molecular formula C22H20ClF3N6O and a molecular weight of 476.89 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]benzonitrile;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]benzonitrile;hydrochloride
PubChem CID53318495
Molecular FormulaC22H20ClF3N6O
Molecular Weight476.89 g/mol
Exact Mass476.13
IUPAC Name4-[5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(-c2nnn3c2CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CC3)cc1
InChIInChI=1S/C22H19F3N6O.ClH/c23-17-10-19(25)18(24)8-15(17)7-16(27)9-21(32)30-5-6-31-20(12-30)22(28-29-31)14-3-1-13(11-26)2-4-14;/h1-4,8,10,16H,5-7,9,12,27H2;1H/t16-;/m1./s1
InChIKeyUSHVMRXCPQLRFF-PKLMIRHRSA-N
XLogP2.96
TPSA100.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.89
LogP ≤ 52.96
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

(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
(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
(2S)-1-[(2S)-2-amino-3-[4-(1-benzyltriazol-4-yl)phenyl]propanoyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 72164808
(2S)-1-[(2S)-2-amino-3-[4-[1-[(2-fluorophenyl)methyl]triazol-4-yl]phenyl]propanoyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 72164816
(2S)-1-[(2S)-2-amino-3-[4-[1-[(3-fluorophenyl)methyl]triazol-4-yl]phenyl]propanoyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 72164818
(2S)-1-[(2S)-2-amino-3-[4-[1-[(4-fluorophenyl)methyl]triazol-4-yl]phenyl]propanoyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 72164941
(2S)-1-[(2S)-2-amino-3-[4-[1-[(3,4-difluorophenyl)methyl]triazol-4-yl]phenyl]propanoyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 72165085
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
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
(3R)-3-amino-1-(3-phenyl-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;phosphoric acid
CID 53319823

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]benzonitrile;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]benzonitrile;hydrochloride (CID 53318495) is 4-[5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]benzonitrile;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]benzonitrile;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]benzonitrile;hydrochloride is Cl.N#Cc1ccc(-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]benzonitrile;hydrochloride?
The InChIKey is USHVMRXCPQLRFF-PKLMIRHRSA-N. The full InChI is InChI=1S/C22H19F3N6O.ClH/c23-17-10-19(25)18(24)8-15(17)7-16(27)9-21(32)30-5-6-31-20(12-30)22(28-29-31)14-3-1-13(11-26)2-4-14;/h1-4,8,10,16H,5-7,9,12,27H2;1H/t16-;/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]benzonitrile;hydrochloride?
4-[5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]benzonitrile;hydrochloride has a molecular weight of 476.89 g/mol, XLogP of 2.96, 5 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]benzonitrile;hydrochloride is sourced from PubChem (CID 53318495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).