tert-butyl (4R)-2-[7-[2-[2-[tert-butyl(dimethyl)silyl]ethoxy]-4,6-difluorophenyl]-4-(trifluoromethylsulfonyloxy)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C34H41F5N4O6S2Si — CID 176827570

IUPACtert-butyl (4R)-2-[7-[2-[2-[tert-butyl(dimethyl)silyl]ethoxy]-4,6-difluorophenyl]-4-(trifluoromethylsulfonyloxy)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESC[C@@H]1c2cc(-c3nc(OS(=O)(=O)C(F)(F)F)c4ccsc4c3-c3c(F)cc(F)cc3OCC[Si](C)(C)C(C)(C)C)nn2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C34H41F5N4O6S2Si/c1-19-24-18-23(41-43(24)12-11-42(19)31(44)48-32(2,3)4)28-27(29-21(10-14-50-29)30(40-28)49-51(45,46)34(37,38)39)26-22(36)16-20(35)17-25(26)47-13-15-52(8,9)33(5,6)7/h10,14,16-19H,11-13,15H2,1-9H3/t19-/m1/s1
InChIKeyPDWJMJFMMJBPAY-LJQANCHMSA-N
MW788.93 g/mol
LogP9.53
Rot. Bonds8

About tert-butyl (4R)-2-[7-[2-[2-[tert-butyl(dimethyl)silyl]ethoxy]-4,6-difluorophenyl]-4-(trifluoromethylsulfonyloxy)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

tert-butyl (4R)-2-[7-[2-[2-[tert-butyl(dimethyl)silyl]ethoxy]-4,6-difluorophenyl]-4-(trifluoromethylsulfonyloxy)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 176827570) has the molecular formula C34H41F5N4O6S2Si and a molecular weight of 788.93 g/mol. Its IUPAC name is tert-butyl (4R)-2-[7-[2-[2-[tert-butyl(dimethyl)silyl]ethoxy]-4,6-difluorophenyl]-4-(trifluoromethylsulfonyloxy)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-2-[7-[2-[2-[tert-butyl(dimethyl)silyl]ethoxy]-4,6-difluorophenyl]-4-(trifluoromethylsulfonyloxy)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID176827570
Molecular FormulaC34H41F5N4O6S2Si
Molecular Weight788.93 g/mol
Exact Mass788.22
IUPAC Nametert-butyl (4R)-2-[7-[2-[2-[tert-butyl(dimethyl)silyl]ethoxy]-4,6-difluorophenyl]-4-(trifluoromethylsulfonyloxy)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESC[C@@H]1c2cc(-c3nc(OS(=O)(=O)C(F)(F)F)c4ccsc4c3-c3c(F)cc(F)cc3OCC[Si](C)(C)C(C)(C)C)nn2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C34H41F5N4O6S2Si/c1-19-24-18-23(41-43(24)12-11-42(19)31(44)48-32(2,3)4)28-27(29-21(10-14-50-29)30(40-28)49-51(45,46)34(37,38)39)26-22(36)16-20(35)17-25(26)47-13-15-52(8,9)33(5,6)7/h10,14,16-19H,11-13,15H2,1-9H3/t19-/m1/s1
InChIKeyPDWJMJFMMJBPAY-LJQANCHMSA-N
XLogP9.53
TPSA112.85 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.93
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(trifluoromethylsulfonyloxy)thieno[3,2-c]pyridin-6-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 169134951
1-[(4S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(trifluoromethyl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 169134303
1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(trifluoromethyl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 169136485
1-[(4S)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylimidazol-4-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 169136223
1-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(2-methylpyrimidin-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 169135543
2-[1-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]azetidin-3-yl]-N,N-dimethylacetamide
CID 169136369
1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(4-methoxybut-1-ynyl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 176702737
2-[4-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]phenyl]-N-methylacetamide
CID 169135947
3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide
CID 176702674
1-[(4R)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-[2-(dimethylamino)-4-pyridinyl]thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 169135415
1-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 169134676
6-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one
CID 169136481

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-2-[7-[2-[2-[tert-butyl(dimethyl)silyl]ethoxy]-4,6-difluorophenyl]-4-(trifluoromethylsulfonyloxy)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of tert-butyl (4R)-2-[7-[2-[2-[tert-butyl(dimethyl)silyl]ethoxy]-4,6-difluorophenyl]-4-(trifluoromethylsulfonyloxy)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 176827570) is tert-butyl (4R)-2-[7-[2-[2-[tert-butyl(dimethyl)silyl]ethoxy]-4,6-difluorophenyl]-4-(trifluoromethylsulfonyloxy)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for tert-butyl (4R)-2-[7-[2-[2-[tert-butyl(dimethyl)silyl]ethoxy]-4,6-difluorophenyl]-4-(trifluoromethylsulfonyloxy)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for tert-butyl (4R)-2-[7-[2-[2-[tert-butyl(dimethyl)silyl]ethoxy]-4,6-difluorophenyl]-4-(trifluoromethylsulfonyloxy)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is C[C@@H]1c2cc(-c3nc(OS(=O)(=O)C(F)(F)F)c4ccsc4c3-c3c(F)cc(F)cc3OCC[Si](C)(C)C(C)(C)C)nn2CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4R)-2-[7-[2-[2-[tert-butyl(dimethyl)silyl]ethoxy]-4,6-difluorophenyl]-4-(trifluoromethylsulfonyloxy)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is PDWJMJFMMJBPAY-LJQANCHMSA-N. The full InChI is InChI=1S/C34H41F5N4O6S2Si/c1-19-24-18-23(41-43(24)12-11-42(19)31(44)48-32(2,3)4)28-27(29-21(10-14-50-29)30(40-28)49-51(45,46)34(37,38)39)26-22(36)16-20(35)17-25(26)47-13-15-52(8,9)33(5,6)7/h10,14,16-19H,11-13,15H2,1-9H3/t19-/m1/s1.
What are the key properties of tert-butyl (4R)-2-[7-[2-[2-[tert-butyl(dimethyl)silyl]ethoxy]-4,6-difluorophenyl]-4-(trifluoromethylsulfonyloxy)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl (4R)-2-[7-[2-[2-[tert-butyl(dimethyl)silyl]ethoxy]-4,6-difluorophenyl]-4-(trifluoromethylsulfonyloxy)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 788.93 g/mol, XLogP of 9.53, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-2-[7-[2-[2-[tert-butyl(dimethyl)silyl]ethoxy]-4,6-difluorophenyl]-4-(trifluoromethylsulfonyloxy)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 176827570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).