tert-butyl 4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]benzoate;2,2,2-trifluoroacetaldehyde;4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]benzoic acid

C52H53F9N6O5S2 — CID 165055156

IUPACtert-butyl 4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]benzoate;2,2,2-trifluoroacetaldehyde;4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]benzoic acid
SMILESCC(C)(C)OC(=O)c1ccc(CC2CC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1.O=C(O)c1ccc(CC2CC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1.O=CC(F)(F)F
InChIInChI=1S/C27H30F3N3O2S.C23H22F3N3O2S.C2HF3O/c1-25(2,3)35-24(34)19-6-4-17(5-7-19)10-18-12-26(13-18)8-9-33(15-26)22-21-11-20(14-27(28,29)30)36-23(21)32-16-31-22;24-23(25,26)11-17-8-18-19(27-13-28-20(18)32-17)29-6-5-22(12-29)9-15(10-22)7-14-1-3-16(4-2-14)21(30)31;3-2(4,5)1-6/h4-7,11,16,18H,8-10,12-15H2,1-3H3;1-4,8,13,15H,5-7,9-12H2,(H,30,31);1H
InChIKeyQHHIGTAYOIOCOI-UHFFFAOYSA-N
MW1077.15 g/mol
LogP12.69
Rot. Bonds10

About tert-butyl 4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]benzoate;2,2,2-trifluoroacetaldehyde;4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]benzoic acid

tert-butyl 4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]benzoate;2,2,2-trifluoroacetaldehyde;4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]benzoic acid (PubChem CID 165055156) has the molecular formula C52H53F9N6O5S2 and a molecular weight of 1077.15 g/mol. Its IUPAC name is tert-butyl 4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]benzoate;2,2,2-trifluoroacetaldehyde;4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Nametert-butyl 4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]benzoate;2,2,2-trifluoroacetaldehyde;4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]benzoic acid
PubChem CID165055156
Molecular FormulaC52H53F9N6O5S2
Molecular Weight1077.15 g/mol
Exact Mass1076.34
IUPAC Nametert-butyl 4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]benzoate;2,2,2-trifluoroacetaldehyde;4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]benzoic acid
SMILESCC(C)(C)OC(=O)c1ccc(CC2CC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1.O=C(O)c1ccc(CC2CC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1.O=CC(F)(F)F
InChIInChI=1S/C27H30F3N3O2S.C23H22F3N3O2S.C2HF3O/c1-25(2,3)35-24(34)19-6-4-17(5-7-19)10-18-12-26(13-18)8-9-33(15-26)22-21-11-20(14-27(28,29)30)36-23(21)32-16-31-22;24-23(25,26)11-17-8-18-19(27-13-28-20(18)32-17)29-6-5-22(12-29)9-15(10-22)7-14-1-3-16(4-2-14)21(30)31;3-2(4,5)1-6/h4-7,11,16,18H,8-10,12-15H2,1-3H3;1-4,8,13,15H,5-7,9-12H2,(H,30,31);1H
InChIKeyQHHIGTAYOIOCOI-UHFFFAOYSA-N
XLogP12.69
TPSA138.71 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001077.15
LogP ≤ 512.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]benzoate;2,2,2-trifluoroacetaldehyde;4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]benzoate;2,2,2-trifluoroacetaldehyde;4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]benzoic acid?
The IUPAC name of tert-butyl 4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]benzoate;2,2,2-trifluoroacetaldehyde;4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]benzoic acid (CID 165055156) is tert-butyl 4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]benzoate;2,2,2-trifluoroacetaldehyde;4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]benzoic acid.
What is the SMILES notation for tert-butyl 4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]benzoate;2,2,2-trifluoroacetaldehyde;4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]benzoic acid?
The canonical SMILES for tert-butyl 4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]benzoate;2,2,2-trifluoroacetaldehyde;4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]benzoic acid is CC(C)(C)OC(=O)c1ccc(CC2CC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1.O=C(O)c1ccc(CC2CC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1.O=CC(F)(F)F.
What is the InChIKey of tert-butyl 4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]benzoate;2,2,2-trifluoroacetaldehyde;4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]benzoic acid?
The InChIKey is QHHIGTAYOIOCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N3O2S.C23H22F3N3O2S.C2HF3O/c1-25(2,3)35-24(34)19-6-4-17(5-7-19)10-18-12-26(13-18)8-9-33(15-26)22-21-11-20(14-27(28,29)30)36-23(21)32-16-31-22;24-23(25,26)11-17-8-18-19(27-13-28-20(18)32-17)29-6-5-22(12-29)9-15(10-22)7-14-1-3-16(4-2-14)21(30)31;3-2(4,5)1-6/h4-7,11,16,18H,8-10,12-15H2,1-3H3;1-4,8,13,15H,5-7,9-12H2,(H,30,31);1H.
What are the key properties of tert-butyl 4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]benzoate;2,2,2-trifluoroacetaldehyde;4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]benzoic acid?
tert-butyl 4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]benzoate;2,2,2-trifluoroacetaldehyde;4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]benzoic acid has a molecular weight of 1077.15 g/mol, XLogP of 12.69, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]benzoate;2,2,2-trifluoroacetaldehyde;4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]benzoic acid is sourced from PubChem (CID 165055156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).