(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

C17H21F2N5O — CID 10132535

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
SMILESCCc1nnc2n1CCN(C(=O)C[C@H](N)Cc1ccc(F)c(F)c1)C2
InChIInChI=1S/C17H21F2N5O/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/t12-/m1/s1
InChIKeyMCDSJUABDMOEGY-GFCCVEGCSA-N
MW349.39 g/mol
LogP1.42
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

(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 (PubChem CID 10132535) has the molecular formula C17H21F2N5O and a molecular weight of 349.39 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.

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
PubChem CID10132535
Molecular FormulaC17H21F2N5O
Molecular Weight349.39 g/mol
Exact Mass349.17
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
SMILESCCc1nnc2n1CCN(C(=O)C[C@H](N)Cc1ccc(F)c(F)c1)C2
InChIInChI=1S/C17H21F2N5O/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/t12-/m1/s1
InChIKeyMCDSJUABDMOEGY-GFCCVEGCSA-N
XLogP1.42
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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?
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 (CID 10132535) 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.
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?
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 is CCc1nnc2n1CCN(C(=O)C[C@H](N)Cc1ccc(F)c(F)c1)C2.
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?
The InChIKey is MCDSJUABDMOEGY-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H21F2N5O/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/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?
(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 has a molecular weight of 349.39 g/mol, XLogP of 1.42, 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 is sourced from PubChem (CID 10132535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).