tert-butyl (6S)-6-methyl-3-[2-oxo-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C19H25F3N6O5 — CID 122419996

IUPACtert-butyl (6S)-6-methyl-3-[2-oxo-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESC[C@H]1Cn2ncc(N3CC(C(=O)NNC(=O)C(F)(F)F)CC3=O)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H25F3N6O5/c1-10-7-28-13(9-26(10)17(32)33-18(2,3)4)12(6-23-28)27-8-11(5-14(27)29)15(30)24-25-16(31)19(20,21)22/h6,10-11H,5,7-9H2,1-4H3,(H,24,30)(H,25,31)/t10-,11?/m0/s1
InChIKeyOJWYUOVJTQAGAR-VUWPPUDQSA-N
MW474.44 g/mol
LogP1.08
Rot. Bonds2

About tert-butyl (6S)-6-methyl-3-[2-oxo-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

tert-butyl (6S)-6-methyl-3-[2-oxo-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 122419996) has the molecular formula C19H25F3N6O5 and a molecular weight of 474.44 g/mol. Its IUPAC name is tert-butyl (6S)-6-methyl-3-[2-oxo-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S)-6-methyl-3-[2-oxo-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID122419996
Molecular FormulaC19H25F3N6O5
Molecular Weight474.44 g/mol
Exact Mass474.18
IUPAC Nametert-butyl (6S)-6-methyl-3-[2-oxo-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESC[C@H]1Cn2ncc(N3CC(C(=O)NNC(=O)C(F)(F)F)CC3=O)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H25F3N6O5/c1-10-7-28-13(9-26(10)17(32)33-18(2,3)4)12(6-23-28)27-8-11(5-14(27)29)15(30)24-25-16(31)19(20,21)22/h6,10-11H,5,7-9H2,1-4H3,(H,24,30)(H,25,31)/t10-,11?/m0/s1
InChIKeyOJWYUOVJTQAGAR-VUWPPUDQSA-N
XLogP1.08
TPSA125.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.44
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-6-methyl-3-[2-oxo-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of tert-butyl (6S)-6-methyl-3-[2-oxo-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 122419996) is tert-butyl (6S)-6-methyl-3-[2-oxo-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for tert-butyl (6S)-6-methyl-3-[2-oxo-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for tert-butyl (6S)-6-methyl-3-[2-oxo-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is C[C@H]1Cn2ncc(N3CC(C(=O)NNC(=O)C(F)(F)F)CC3=O)c2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (6S)-6-methyl-3-[2-oxo-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is OJWYUOVJTQAGAR-VUWPPUDQSA-N. The full InChI is InChI=1S/C19H25F3N6O5/c1-10-7-28-13(9-26(10)17(32)33-18(2,3)4)12(6-23-28)27-8-11(5-14(27)29)15(30)24-25-16(31)19(20,21)22/h6,10-11H,5,7-9H2,1-4H3,(H,24,30)(H,25,31)/t10-,11?/m0/s1.
What are the key properties of tert-butyl (6S)-6-methyl-3-[2-oxo-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl (6S)-6-methyl-3-[2-oxo-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 474.44 g/mol, XLogP of 1.08, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-6-methyl-3-[2-oxo-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 122419996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).