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

C21H20Cl2F3N5O — CID 53319825

IUPAC(3R)-3-amino-1-[3-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
SMILESCl.N[C@@H](CC(=O)N1CCn2nnc(-c3ccc(Cl)cc3)c2C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C21H19ClF3N5O.ClH/c22-14-3-1-12(2-4-14)21-19-11-29(5-6-30(19)28-27-21)20(31)9-15(26)7-13-8-17(24)18(25)10-16(13)23;/h1-4,8,10,15H,5-7,9,11,26H2;1H/t15-;/m1./s1
InChIKeyNYSCXHFQDDQKRN-XFULWGLBSA-N
MW486.33 g/mol
LogP3.74
Rot. Bonds5

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

(3R)-3-amino-1-[3-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride (PubChem CID 53319825) has the molecular formula C21H20Cl2F3N5O and a molecular weight of 486.33 g/mol. Its IUPAC name is (3R)-3-amino-1-[3-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name(3R)-3-amino-1-[3-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
PubChem CID53319825
Molecular FormulaC21H20Cl2F3N5O
Molecular Weight486.33 g/mol
Exact Mass485.10
IUPAC Name(3R)-3-amino-1-[3-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
SMILESCl.N[C@@H](CC(=O)N1CCn2nnc(-c3ccc(Cl)cc3)c2C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C21H19ClF3N5O.ClH/c22-14-3-1-12(2-4-14)21-19-11-29(5-6-30(19)28-27-21)20(31)9-15(26)7-13-8-17(24)18(25)10-16(13)23;/h1-4,8,10,15H,5-7,9,11,26H2;1H/t15-;/m1./s1
InChIKeyNYSCXHFQDDQKRN-XFULWGLBSA-N
XLogP3.74
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.33
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
2-(4-(4-chlorophenethyl)-1-ethyl-3-methyl-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)-N-methyl-2-phenylacetamide
CID 25063628
(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]benzonitrile;hydrochloride
CID 53318495
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
(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;phosphoric acid
CID 53321112
(3R)-3-amino-1-(3-methyl-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
CID 53322455
(3R)-3-amino-1-[3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
CID 53326369
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
N-[(4-Chlorophenyl)methyl]-5-(2,6-difluorobenzoyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridine-3-carboxamide
CID 53066494

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[3-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?
The IUPAC name of (3R)-3-amino-1-[3-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride (CID 53319825) is (3R)-3-amino-1-[3-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride.
What is the SMILES notation for (3R)-3-amino-1-[3-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?
The canonical SMILES for (3R)-3-amino-1-[3-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride is Cl.N[C@@H](CC(=O)N1CCn2nnc(-c3ccc(Cl)cc3)c2C1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-3-amino-1-[3-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?
The InChIKey is NYSCXHFQDDQKRN-XFULWGLBSA-N. The full InChI is InChI=1S/C21H19ClF3N5O.ClH/c22-14-3-1-12(2-4-14)21-19-11-29(5-6-30(19)28-27-21)20(31)9-15(26)7-13-8-17(24)18(25)10-16(13)23;/h1-4,8,10,15H,5-7,9,11,26H2;1H/t15-;/m1./s1.
What are the key properties of (3R)-3-amino-1-[3-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?
(3R)-3-amino-1-[3-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride has a molecular weight of 486.33 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[3-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride is sourced from PubChem (CID 53319825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).