tert-butyl 2-[4-[(3E)-2,4-difluorobuta-1,3-dienyl]-2-fluoro-7-(trifluoromethylsulfonyloxy)thieno[2,3-c]pyridin-5-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C23H20F6N4O5S2 — CID 176701854

IUPACtert-butyl 2-[4-[(3E)-2,4-difluorobuta-1,3-dienyl]-2-fluoro-7-(trifluoromethylsulfonyloxy)thieno[2,3-c]pyridin-5-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2nc(-c3nc(OS(=O)(=O)C(F)(F)F)c4sc(F)cc4c3C=C(F)/C=C/F)cc2C1
InChIInChI=1S/C23H20F6N4O5S2/c1-22(2,3)37-21(34)32-6-7-33-13(11-32)9-16(31-33)18-14(8-12(25)4-5-24)15-10-17(26)39-19(15)20(30-18)38-40(35,36)23(27,28)29/h4-5,8-10H,6-7,11H2,1-3H3/b5-4+,12-8?
InChIKeyRQMPWFCSDWMRHL-FXFOWTGKSA-N
MW610.56 g/mol
LogP6.07
Rot. Bonds5

About tert-butyl 2-[4-[(3E)-2,4-difluorobuta-1,3-dienyl]-2-fluoro-7-(trifluoromethylsulfonyloxy)thieno[2,3-c]pyridin-5-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

tert-butyl 2-[4-[(3E)-2,4-difluorobuta-1,3-dienyl]-2-fluoro-7-(trifluoromethylsulfonyloxy)thieno[2,3-c]pyridin-5-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 176701854) has the molecular formula C23H20F6N4O5S2 and a molecular weight of 610.56 g/mol. Its IUPAC name is tert-butyl 2-[4-[(3E)-2,4-difluorobuta-1,3-dienyl]-2-fluoro-7-(trifluoromethylsulfonyloxy)thieno[2,3-c]pyridin-5-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(3E)-2,4-difluorobuta-1,3-dienyl]-2-fluoro-7-(trifluoromethylsulfonyloxy)thieno[2,3-c]pyridin-5-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID176701854
Molecular FormulaC23H20F6N4O5S2
Molecular Weight610.56 g/mol
Exact Mass610.08
IUPAC Nametert-butyl 2-[4-[(3E)-2,4-difluorobuta-1,3-dienyl]-2-fluoro-7-(trifluoromethylsulfonyloxy)thieno[2,3-c]pyridin-5-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2nc(-c3nc(OS(=O)(=O)C(F)(F)F)c4sc(F)cc4c3C=C(F)/C=C/F)cc2C1
InChIInChI=1S/C23H20F6N4O5S2/c1-22(2,3)37-21(34)32-6-7-33-13(11-32)9-16(31-33)18-14(8-12(25)4-5-24)15-10-17(26)39-19(15)20(30-18)38-40(35,36)23(27,28)29/h4-5,8-10H,6-7,11H2,1-3H3/b5-4+,12-8?
InChIKeyRQMPWFCSDWMRHL-FXFOWTGKSA-N
XLogP6.07
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.56
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[4-[(3E)-2,4-difluorobuta-1,3-dienyl]-7-(1-methylindazol-5-yl)thieno[2,3-c]pyridin-5-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 176702231
tert-butyl 2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-8-fluoro-1-(trifluoromethylsulfonyloxy)isoquinolin-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 176703098
tert-butyl 2-(4-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 171367748
tert-butyl 2-(4-chloro-2-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170327871
7-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-6-(5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-2-methylphthalazin-1-one
CID 169134899
tert-butyl 2-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 121229919
tert-butyl 2-anilino-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170328009
ethane;[7-(4-fluoro-2-propan-2-yloxyphenyl)-6-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl] trifluoromethanesulfonate;prop-2-enal
CID 169134937
CID 169134107
CID 169134107
tert-butyl 2-(chloromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 130114897
tert-butyl 2-methyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142062310
tert-butyl 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 171110226

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(3E)-2,4-difluorobuta-1,3-dienyl]-2-fluoro-7-(trifluoromethylsulfonyloxy)thieno[2,3-c]pyridin-5-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of tert-butyl 2-[4-[(3E)-2,4-difluorobuta-1,3-dienyl]-2-fluoro-7-(trifluoromethylsulfonyloxy)thieno[2,3-c]pyridin-5-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 176701854) is tert-butyl 2-[4-[(3E)-2,4-difluorobuta-1,3-dienyl]-2-fluoro-7-(trifluoromethylsulfonyloxy)thieno[2,3-c]pyridin-5-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-[(3E)-2,4-difluorobuta-1,3-dienyl]-2-fluoro-7-(trifluoromethylsulfonyloxy)thieno[2,3-c]pyridin-5-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for tert-butyl 2-[4-[(3E)-2,4-difluorobuta-1,3-dienyl]-2-fluoro-7-(trifluoromethylsulfonyloxy)thieno[2,3-c]pyridin-5-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is CC(C)(C)OC(=O)N1CCn2nc(-c3nc(OS(=O)(=O)C(F)(F)F)c4sc(F)cc4c3C=C(F)/C=C/F)cc2C1.
What is the InChIKey of tert-butyl 2-[4-[(3E)-2,4-difluorobuta-1,3-dienyl]-2-fluoro-7-(trifluoromethylsulfonyloxy)thieno[2,3-c]pyridin-5-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is RQMPWFCSDWMRHL-FXFOWTGKSA-N. The full InChI is InChI=1S/C23H20F6N4O5S2/c1-22(2,3)37-21(34)32-6-7-33-13(11-32)9-16(31-33)18-14(8-12(25)4-5-24)15-10-17(26)39-19(15)20(30-18)38-40(35,36)23(27,28)29/h4-5,8-10H,6-7,11H2,1-3H3/b5-4+,12-8?.
What are the key properties of tert-butyl 2-[4-[(3E)-2,4-difluorobuta-1,3-dienyl]-2-fluoro-7-(trifluoromethylsulfonyloxy)thieno[2,3-c]pyridin-5-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl 2-[4-[(3E)-2,4-difluorobuta-1,3-dienyl]-2-fluoro-7-(trifluoromethylsulfonyloxy)thieno[2,3-c]pyridin-5-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 610.56 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(3E)-2,4-difluorobuta-1,3-dienyl]-2-fluoro-7-(trifluoromethylsulfonyloxy)thieno[2,3-c]pyridin-5-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 176701854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).