1-[(6S)-6-methyl-3-[(3S)-3-methyl-1,1-dioxothiazetidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone

C18H19F3N4O3S — CID 153422098

IUPAC1-[(6S)-6-methyl-3-[(3S)-3-methyl-1,1-dioxothiazetidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone
SMILESC[C@H]1Cn2ncc(N3[C@@H](C)CS3(=O)=O)c2CN1C(=O)Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C18H19F3N4O3S/c1-10-7-24-16(15(6-22-24)25-11(2)9-29(25,27)28)8-23(10)17(26)5-12-3-13(19)18(21)14(20)4-12/h3-4,6,10-11H,5,7-9H2,1-2H3/t10-,11-/m0/s1
InChIKeyXHHJVXHFUFQHRH-QWRGUYRKSA-N
MW428.44 g/mol
LogP1.81
Rot. Bonds3

About 1-[(6S)-6-methyl-3-[(3S)-3-methyl-1,1-dioxothiazetidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone

1-[(6S)-6-methyl-3-[(3S)-3-methyl-1,1-dioxothiazetidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone (PubChem CID 153422098) has the molecular formula C18H19F3N4O3S and a molecular weight of 428.44 g/mol. Its IUPAC name is 1-[(6S)-6-methyl-3-[(3S)-3-methyl-1,1-dioxothiazetidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(6S)-6-methyl-3-[(3S)-3-methyl-1,1-dioxothiazetidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone
PubChem CID153422098
Molecular FormulaC18H19F3N4O3S
Molecular Weight428.44 g/mol
Exact Mass428.11
IUPAC Name1-[(6S)-6-methyl-3-[(3S)-3-methyl-1,1-dioxothiazetidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone
SMILESC[C@H]1Cn2ncc(N3[C@@H](C)CS3(=O)=O)c2CN1C(=O)Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C18H19F3N4O3S/c1-10-7-24-16(15(6-22-24)25-11(2)9-29(25,27)28)8-23(10)17(26)5-12-3-13(19)18(21)14(20)4-12/h3-4,6,10-11H,5,7-9H2,1-2H3/t10-,11-/m0/s1
InChIKeyXHHJVXHFUFQHRH-QWRGUYRKSA-N
XLogP1.81
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-6-methyl-3-[(3S)-3-methyl-1,1-dioxothiazetidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone?
The IUPAC name of 1-[(6S)-6-methyl-3-[(3S)-3-methyl-1,1-dioxothiazetidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone (CID 153422098) is 1-[(6S)-6-methyl-3-[(3S)-3-methyl-1,1-dioxothiazetidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone.
What is the SMILES notation for 1-[(6S)-6-methyl-3-[(3S)-3-methyl-1,1-dioxothiazetidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone?
The canonical SMILES for 1-[(6S)-6-methyl-3-[(3S)-3-methyl-1,1-dioxothiazetidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone is C[C@H]1Cn2ncc(N3[C@@H](C)CS3(=O)=O)c2CN1C(=O)Cc1cc(F)c(F)c(F)c1.
What is the InChIKey of 1-[(6S)-6-methyl-3-[(3S)-3-methyl-1,1-dioxothiazetidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone?
The InChIKey is XHHJVXHFUFQHRH-QWRGUYRKSA-N. The full InChI is InChI=1S/C18H19F3N4O3S/c1-10-7-24-16(15(6-22-24)25-11(2)9-29(25,27)28)8-23(10)17(26)5-12-3-13(19)18(21)14(20)4-12/h3-4,6,10-11H,5,7-9H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of 1-[(6S)-6-methyl-3-[(3S)-3-methyl-1,1-dioxothiazetidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone?
1-[(6S)-6-methyl-3-[(3S)-3-methyl-1,1-dioxothiazetidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone has a molecular weight of 428.44 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-6-methyl-3-[(3S)-3-methyl-1,1-dioxothiazetidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone is sourced from PubChem (CID 153422098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).