(3R)-3-amino-1-[(8R)-8-(4-fluorophenyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride

C22H19ClF7N5O — CID 171353549

IUPAC(3R)-3-amino-1-[(8R)-8-(4-fluorophenyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
SMILESCl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)[C@H]1c1ccc(F)cc1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C22H18F7N5O.ClH/c23-13-3-1-11(2-4-13)19-20-31-32-21(22(27,28)29)34(20)6-5-33(19)18(35)9-14(30)7-12-8-16(25)17(26)10-15(12)24;/h1-4,8,10,14,19H,5-7,9,30H2;1H/t14-,19-;/m1./s1
InChIKeyZSHZYLAUPMPOKR-HNJSCFAESA-N
MW537.87 g/mol
LogP4.17
Rot. Bonds5

About (3R)-3-amino-1-[(8R)-8-(4-fluorophenyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride

(3R)-3-amino-1-[(8R)-8-(4-fluorophenyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride (PubChem CID 171353549) has the molecular formula C22H19ClF7N5O and a molecular weight of 537.87 g/mol. Its IUPAC name is (3R)-3-amino-1-[(8R)-8-(4-fluorophenyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name(3R)-3-amino-1-[(8R)-8-(4-fluorophenyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
PubChem CID171353549
Molecular FormulaC22H19ClF7N5O
Molecular Weight537.87 g/mol
Exact Mass537.12
IUPAC Name(3R)-3-amino-1-[(8R)-8-(4-fluorophenyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
SMILESCl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)[C@H]1c1ccc(F)cc1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C22H18F7N5O.ClH/c23-13-3-1-11(2-4-13)19-20-31-32-21(22(27,28)29)34(20)6-5-33(19)18(35)9-14(30)7-12-8-16(25)17(26)10-15(12)24;/h1-4,8,10,14,19H,5-7,9,30H2;1H/t14-,19-;/m1./s1
InChIKeyZSHZYLAUPMPOKR-HNJSCFAESA-N
XLogP4.17
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.87
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (3R)-3-amino-1-[(8R)-8-(4-fluorophenyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[(8R)-8-(4-fluorophenyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?
The IUPAC name of (3R)-3-amino-1-[(8R)-8-(4-fluorophenyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride (CID 171353549) is (3R)-3-amino-1-[(8R)-8-(4-fluorophenyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride.
What is the SMILES notation for (3R)-3-amino-1-[(8R)-8-(4-fluorophenyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?
The canonical SMILES for (3R)-3-amino-1-[(8R)-8-(4-fluorophenyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride is Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)[C@H]1c1ccc(F)cc1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-3-amino-1-[(8R)-8-(4-fluorophenyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?
The InChIKey is ZSHZYLAUPMPOKR-HNJSCFAESA-N. The full InChI is InChI=1S/C22H18F7N5O.ClH/c23-13-3-1-11(2-4-13)19-20-31-32-21(22(27,28)29)34(20)6-5-33(19)18(35)9-14(30)7-12-8-16(25)17(26)10-15(12)24;/h1-4,8,10,14,19H,5-7,9,30H2;1H/t14-,19-;/m1./s1.
What are the key properties of (3R)-3-amino-1-[(8R)-8-(4-fluorophenyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?
(3R)-3-amino-1-[(8R)-8-(4-fluorophenyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride has a molecular weight of 537.87 g/mol, XLogP of 4.17, 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-[(8R)-8-(4-fluorophenyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride is sourced from PubChem (CID 171353549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).