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

C17H22ClF2N5O — CID 23645410

IUPAC(3R)-3-amino-4-(3,4-difluorophenyl)-1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butan-1-one;hydrochloride
SMILESCCc1nnc2n1CCN(C(=O)C[C@H](N)Cc1ccc(F)c(F)c1)C2.Cl
InChIInChI=1S/C17H21F2N5O.ClH/c1-2-15-21-22-16-10-23(5-6-24(15)16)17(25)9-12(20)7-11-3-4-13(18)14(19)8-11;/h3-4,8,12H,2,5-7,9-10,20H2,1H3;1H/t12-;/m1./s1
InChIKeyUAPIDVVUZTYESO-UTONKHPSSA-N
MW385.85 g/mol
LogP1.84
Rot. Bonds5

About (3R)-3-amino-4-(3,4-difluorophenyl)-1-(3-ethyl-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-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butan-1-one;hydrochloride (PubChem CID 23645410) has the molecular formula C17H22ClF2N5O and a molecular weight of 385.85 g/mol. Its IUPAC name is (3R)-3-amino-4-(3,4-difluorophenyl)-1-(3-ethyl-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-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butan-1-one;hydrochloride
PubChem CID23645410
Molecular FormulaC17H22ClF2N5O
Molecular Weight385.85 g/mol
Exact Mass385.15
IUPAC Name(3R)-3-amino-4-(3,4-difluorophenyl)-1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butan-1-one;hydrochloride
SMILESCCc1nnc2n1CCN(C(=O)C[C@H](N)Cc1ccc(F)c(F)c1)C2.Cl
InChIInChI=1S/C17H21F2N5O.ClH/c1-2-15-21-22-16-10-23(5-6-24(15)16)17(25)9-12(20)7-11-3-4-13(18)14(19)8-11;/h3-4,8,12H,2,5-7,9-10,20H2,1H3;1H/t12-;/m1./s1
InChIKeyUAPIDVVUZTYESO-UTONKHPSSA-N
XLogP1.84
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-3-amino-4-(3,4-difluorophenyl)-1-(3-ethyl-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-(3-ethyl-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-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butan-1-one;hydrochloride (CID 23645410) is (3R)-3-amino-4-(3,4-difluorophenyl)-1-(3-ethyl-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-(3-ethyl-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-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butan-1-one;hydrochloride is CCc1nnc2n1CCN(C(=O)C[C@H](N)Cc1ccc(F)c(F)c1)C2.Cl.
What is the InChIKey of (3R)-3-amino-4-(3,4-difluorophenyl)-1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butan-1-one;hydrochloride?
The InChIKey is UAPIDVVUZTYESO-UTONKHPSSA-N. The full InChI is InChI=1S/C17H21F2N5O.ClH/c1-2-15-21-22-16-10-23(5-6-24(15)16)17(25)9-12(20)7-11-3-4-13(18)14(19)8-11;/h3-4,8,12H,2,5-7,9-10,20H2,1H3;1H/t12-;/m1./s1.
What are the key properties of (3R)-3-amino-4-(3,4-difluorophenyl)-1-(3-ethyl-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-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butan-1-one;hydrochloride has a molecular weight of 385.85 g/mol, XLogP of 1.84, 5 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-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butan-1-one;hydrochloride is sourced from PubChem (CID 23645410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).