tert-butyl 3-[4-[3-[8-(difluoromethoxy)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-6-yl]-1-benzofuran-6-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate

C32H31F5N4O5 — CID 178067513

IUPACtert-butyl 3-[4-[3-[8-(difluoromethoxy)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-6-yl]-1-benzofuran-6-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3ccc4c(-c5cc6c(c(OC(F)F)c5)C(=O)N(CC(F)(F)F)CC6)coc4c3)cn2)C1
InChIInChI=1S/C32H31F5N4O5/c1-31(2,3)46-30(43)39-9-7-22(15-39)41-14-21(13-38-41)18-4-5-23-24(16-44-25(23)11-18)20-10-19-6-8-40(17-32(35,36)37)28(42)27(19)26(12-20)45-29(33)34/h4-5,10-14,16,22,29H,6-9,15,17H2,1-3H3
InChIKeyDURBVKVHTSKSJT-UHFFFAOYSA-N
MW646.61 g/mol
LogP7.31
Rot. Bonds6

About tert-butyl 3-[4-[3-[8-(difluoromethoxy)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-6-yl]-1-benzofuran-6-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[4-[3-[8-(difluoromethoxy)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-6-yl]-1-benzofuran-6-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate (PubChem CID 178067513) has the molecular formula C32H31F5N4O5 and a molecular weight of 646.61 g/mol. Its IUPAC name is tert-butyl 3-[4-[3-[8-(difluoromethoxy)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-6-yl]-1-benzofuran-6-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[3-[8-(difluoromethoxy)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-6-yl]-1-benzofuran-6-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate
PubChem CID178067513
Molecular FormulaC32H31F5N4O5
Molecular Weight646.61 g/mol
Exact Mass646.22
IUPAC Nametert-butyl 3-[4-[3-[8-(difluoromethoxy)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-6-yl]-1-benzofuran-6-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3ccc4c(-c5cc6c(c(OC(F)F)c5)C(=O)N(CC(F)(F)F)CC6)coc4c3)cn2)C1
InChIInChI=1S/C32H31F5N4O5/c1-31(2,3)46-30(43)39-9-7-22(15-39)41-14-21(13-38-41)18-4-5-23-24(16-44-25(23)11-18)20-10-19-6-8-40(17-32(35,36)37)28(42)27(19)26(12-20)45-29(33)34/h4-5,10-14,16,22,29H,6-9,15,17H2,1-3H3
InChIKeyDURBVKVHTSKSJT-UHFFFAOYSA-N
XLogP7.31
TPSA90.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.61
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[4-[3-[8-(difluoromethoxy)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-6-yl]-1-benzofuran-6-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[3-[8-(difluoromethoxy)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-6-yl]-1-benzofuran-6-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[3-[8-(difluoromethoxy)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-6-yl]-1-benzofuran-6-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate (CID 178067513) is tert-butyl 3-[4-[3-[8-(difluoromethoxy)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-6-yl]-1-benzofuran-6-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[3-[8-(difluoromethoxy)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-6-yl]-1-benzofuran-6-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[3-[8-(difluoromethoxy)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-6-yl]-1-benzofuran-6-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3ccc4c(-c5cc6c(c(OC(F)F)c5)C(=O)N(CC(F)(F)F)CC6)coc4c3)cn2)C1.
What is the InChIKey of tert-butyl 3-[4-[3-[8-(difluoromethoxy)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-6-yl]-1-benzofuran-6-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is DURBVKVHTSKSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F5N4O5/c1-31(2,3)46-30(43)39-9-7-22(15-39)41-14-21(13-38-41)18-4-5-23-24(16-44-25(23)11-18)20-10-19-6-8-40(17-32(35,36)37)28(42)27(19)26(12-20)45-29(33)34/h4-5,10-14,16,22,29H,6-9,15,17H2,1-3H3.
What are the key properties of tert-butyl 3-[4-[3-[8-(difluoromethoxy)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-6-yl]-1-benzofuran-6-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate?
tert-butyl 3-[4-[3-[8-(difluoromethoxy)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-6-yl]-1-benzofuran-6-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 646.61 g/mol, XLogP of 7.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[3-[8-(difluoromethoxy)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-6-yl]-1-benzofuran-6-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 178067513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).