3-amino-1-[3-(1,1-difluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(3,4,6-trifluorocyclohexa-2,4-dien-1-yl)butan-1-one

C17H20F5N5O — CID 123187937

IUPAC3-amino-1-[3-(1,1-difluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(3,4,6-trifluorocyclohexa-2,4-dien-1-yl)butan-1-one
SMILESCC(F)(F)c1nnc2n1CCN(C(=O)CC(N)CC1C=C(F)C(F)=CC1F)C2
InChIInChI=1S/C17H20F5N5O/c1-17(21,22)16-25-24-14-8-26(2-3-27(14)16)15(28)6-10(23)4-9-5-12(19)13(20)7-11(9)18/h5,7,9-11H,2-4,6,8,23H2,1H3
InChIKeyXYQUMBYTPLOZBC-UHFFFAOYSA-N
MW405.37 g/mol
LogP2.51
Rot. Bonds5

About 3-amino-1-[3-(1,1-difluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(3,4,6-trifluorocyclohexa-2,4-dien-1-yl)butan-1-one

3-amino-1-[3-(1,1-difluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(3,4,6-trifluorocyclohexa-2,4-dien-1-yl)butan-1-one (PubChem CID 123187937) has the molecular formula C17H20F5N5O and a molecular weight of 405.37 g/mol. Its IUPAC name is 3-amino-1-[3-(1,1-difluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(3,4,6-trifluorocyclohexa-2,4-dien-1-yl)butan-1-one.

Molecular Properties

Compound Name3-amino-1-[3-(1,1-difluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(3,4,6-trifluorocyclohexa-2,4-dien-1-yl)butan-1-one
PubChem CID123187937
Molecular FormulaC17H20F5N5O
Molecular Weight405.37 g/mol
Exact Mass405.16
IUPAC Name3-amino-1-[3-(1,1-difluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(3,4,6-trifluorocyclohexa-2,4-dien-1-yl)butan-1-one
SMILESCC(F)(F)c1nnc2n1CCN(C(=O)CC(N)CC1C=C(F)C(F)=CC1F)C2
InChIInChI=1S/C17H20F5N5O/c1-17(21,22)16-25-24-14-8-26(2-3-27(14)16)15(28)6-10(23)4-9-5-12(19)13(20)7-11(9)18/h5,7,9-11H,2-4,6,8,23H2,1H3
InChIKeyXYQUMBYTPLOZBC-UHFFFAOYSA-N
XLogP2.51
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-amino-1-[3-(1,1-difluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(3,4,6-trifluorocyclohexa-2,4-dien-1-yl)butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[3-(1,1-difluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(3,4,6-trifluorocyclohexa-2,4-dien-1-yl)butan-1-one?
The IUPAC name of 3-amino-1-[3-(1,1-difluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(3,4,6-trifluorocyclohexa-2,4-dien-1-yl)butan-1-one (CID 123187937) is 3-amino-1-[3-(1,1-difluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(3,4,6-trifluorocyclohexa-2,4-dien-1-yl)butan-1-one.
What is the SMILES notation for 3-amino-1-[3-(1,1-difluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(3,4,6-trifluorocyclohexa-2,4-dien-1-yl)butan-1-one?
The canonical SMILES for 3-amino-1-[3-(1,1-difluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(3,4,6-trifluorocyclohexa-2,4-dien-1-yl)butan-1-one is CC(F)(F)c1nnc2n1CCN(C(=O)CC(N)CC1C=C(F)C(F)=CC1F)C2.
What is the InChIKey of 3-amino-1-[3-(1,1-difluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(3,4,6-trifluorocyclohexa-2,4-dien-1-yl)butan-1-one?
The InChIKey is XYQUMBYTPLOZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F5N5O/c1-17(21,22)16-25-24-14-8-26(2-3-27(14)16)15(28)6-10(23)4-9-5-12(19)13(20)7-11(9)18/h5,7,9-11H,2-4,6,8,23H2,1H3.
What are the key properties of 3-amino-1-[3-(1,1-difluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(3,4,6-trifluorocyclohexa-2,4-dien-1-yl)butan-1-one?
3-amino-1-[3-(1,1-difluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(3,4,6-trifluorocyclohexa-2,4-dien-1-yl)butan-1-one has a molecular weight of 405.37 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[3-(1,1-difluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(3,4,6-trifluorocyclohexa-2,4-dien-1-yl)butan-1-one is sourced from PubChem (CID 123187937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).