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

C15H18ClF2N5O — CID 23644660

IUPAC(3R)-3-amino-4-(3,4-difluorophenyl)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butan-1-one;hydrochloride
SMILESCl.N[C@@H](CC(=O)N1CCn2cnnc2C1)Cc1ccc(F)c(F)c1
InChIInChI=1S/C15H17F2N5O.ClH/c16-12-2-1-10(6-13(12)17)5-11(18)7-15(23)21-3-4-22-9-19-20-14(22)8-21;/h1-2,6,9,11H,3-5,7-8,18H2;1H/t11-;/m1./s1
InChIKeyXXMQDMMTTFJRHM-RFVHGSKJSA-N
MW357.79 g/mol
LogP1.28
Rot. Bonds4

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

(3R)-3-amino-4-(3,4-difluorophenyl)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butan-1-one;hydrochloride (PubChem CID 23644660) has the molecular formula C15H18ClF2N5O and a molecular weight of 357.79 g/mol. Its IUPAC name is (3R)-3-amino-4-(3,4-difluorophenyl)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name(3R)-3-amino-4-(3,4-difluorophenyl)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butan-1-one;hydrochloride
PubChem CID23644660
Molecular FormulaC15H18ClF2N5O
Molecular Weight357.79 g/mol
Exact Mass357.12
IUPAC Name(3R)-3-amino-4-(3,4-difluorophenyl)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butan-1-one;hydrochloride
SMILESCl.N[C@@H](CC(=O)N1CCn2cnnc2C1)Cc1ccc(F)c(F)c1
InChIInChI=1S/C15H17F2N5O.ClH/c16-12-2-1-10(6-13(12)17)5-11(18)7-15(23)21-3-4-22-9-19-20-14(22)8-21;/h1-2,6,9,11H,3-5,7-8,18H2;1H/t11-;/m1./s1
InChIKeyXXMQDMMTTFJRHM-RFVHGSKJSA-N
XLogP1.28
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.79
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-(3,4-difluorophenyl)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butan-1-one;hydrochloride?
The IUPAC name of (3R)-3-amino-4-(3,4-difluorophenyl)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butan-1-one;hydrochloride (CID 23644660) is (3R)-3-amino-4-(3,4-difluorophenyl)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butan-1-one;hydrochloride.
What is the SMILES notation for (3R)-3-amino-4-(3,4-difluorophenyl)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butan-1-one;hydrochloride?
The canonical SMILES for (3R)-3-amino-4-(3,4-difluorophenyl)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butan-1-one;hydrochloride is Cl.N[C@@H](CC(=O)N1CCn2cnnc2C1)Cc1ccc(F)c(F)c1.
What is the InChIKey of (3R)-3-amino-4-(3,4-difluorophenyl)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butan-1-one;hydrochloride?
The InChIKey is XXMQDMMTTFJRHM-RFVHGSKJSA-N. The full InChI is InChI=1S/C15H17F2N5O.ClH/c16-12-2-1-10(6-13(12)17)5-11(18)7-15(23)21-3-4-22-9-19-20-14(22)8-21;/h1-2,6,9,11H,3-5,7-8,18H2;1H/t11-;/m1./s1.
What are the key properties of (3R)-3-amino-4-(3,4-difluorophenyl)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butan-1-one;hydrochloride?
(3R)-3-amino-4-(3,4-difluorophenyl)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butan-1-one;hydrochloride has a molecular weight of 357.79 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-4-(3,4-difluorophenyl)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butan-1-one;hydrochloride is sourced from PubChem (CID 23644660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).