[5-[5-[1-[3-(2-oxabicyclo[2.2.2]octan-4-yl)pyrazol-1-yl]ethyl]-1,2,4-oxadiazol-3-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-7-yl]-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methanone

C37H38F6N8O4 — CID 170756159

IUPAC[5-[5-[1-[3-(2-oxabicyclo[2.2.2]octan-4-yl)pyrazol-1-yl]ethyl]-1,2,4-oxadiazol-3-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-7-yl]-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methanone
SMILESCC(c1nc(C2CN(C(=O)c3cnn(Cc4ccc(C(F)(F)F)cc4)c3)CC23CN(C(=O)C2(C(F)(F)F)CC2)C3)no1)n1ccc(C23CCC(CC2)OC3)n1
InChIInChI=1S/C37H38F6N8O4/c1-22(51-13-8-28(46-51)33-9-6-26(7-10-33)54-21-33)30-45-29(47-55-30)27-17-48(18-34(27)19-49(20-34)32(53)35(11-12-35)37(41,42)43)31(52)24-14-44-50(16-24)15-23-2-4-25(5-3-23)36(38,39)40/h2-5,8,13-14,16,22,26-27H,6-7,9-12,15,17-21H2,1H3
InChIKeyKZTZWJPXDFXCQW-UHFFFAOYSA-N
MW772.75 g/mol
LogP5.76
Rot. Bonds8

About [5-[5-[1-[3-(2-oxabicyclo[2.2.2]octan-4-yl)pyrazol-1-yl]ethyl]-1,2,4-oxadiazol-3-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-7-yl]-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methanone

[5-[5-[1-[3-(2-oxabicyclo[2.2.2]octan-4-yl)pyrazol-1-yl]ethyl]-1,2,4-oxadiazol-3-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-7-yl]-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methanone (PubChem CID 170756159) has the molecular formula C37H38F6N8O4 and a molecular weight of 772.75 g/mol. Its IUPAC name is [5-[5-[1-[3-(2-oxabicyclo[2.2.2]octan-4-yl)pyrazol-1-yl]ethyl]-1,2,4-oxadiazol-3-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-7-yl]-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[5-[5-[1-[3-(2-oxabicyclo[2.2.2]octan-4-yl)pyrazol-1-yl]ethyl]-1,2,4-oxadiazol-3-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-7-yl]-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methanone
PubChem CID170756159
Molecular FormulaC37H38F6N8O4
Molecular Weight772.75 g/mol
Exact Mass772.29
IUPAC Name[5-[5-[1-[3-(2-oxabicyclo[2.2.2]octan-4-yl)pyrazol-1-yl]ethyl]-1,2,4-oxadiazol-3-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-7-yl]-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methanone
SMILESCC(c1nc(C2CN(C(=O)c3cnn(Cc4ccc(C(F)(F)F)cc4)c3)CC23CN(C(=O)C2(C(F)(F)F)CC2)C3)no1)n1ccc(C23CCC(CC2)OC3)n1
InChIInChI=1S/C37H38F6N8O4/c1-22(51-13-8-28(46-51)33-9-6-26(7-10-33)54-21-33)30-45-29(47-55-30)27-17-48(18-34(27)19-49(20-34)32(53)35(11-12-35)37(41,42)43)31(52)24-14-44-50(16-24)15-23-2-4-25(5-3-23)36(38,39)40/h2-5,8,13-14,16,22,26-27H,6-7,9-12,15,17-21H2,1H3
InChIKeyKZTZWJPXDFXCQW-UHFFFAOYSA-N
XLogP5.76
TPSA124.41 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.75
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [5-[5-[1-[3-(2-oxabicyclo[2.2.2]octan-4-yl)pyrazol-1-yl]ethyl]-1,2,4-oxadiazol-3-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-7-yl]-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[5-[1-[3-(2-oxabicyclo[2.2.2]octan-4-yl)pyrazol-1-yl]ethyl]-1,2,4-oxadiazol-3-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-7-yl]-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methanone?
The IUPAC name of [5-[5-[1-[3-(2-oxabicyclo[2.2.2]octan-4-yl)pyrazol-1-yl]ethyl]-1,2,4-oxadiazol-3-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-7-yl]-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methanone (CID 170756159) is [5-[5-[1-[3-(2-oxabicyclo[2.2.2]octan-4-yl)pyrazol-1-yl]ethyl]-1,2,4-oxadiazol-3-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-7-yl]-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methanone.
What is the SMILES notation for [5-[5-[1-[3-(2-oxabicyclo[2.2.2]octan-4-yl)pyrazol-1-yl]ethyl]-1,2,4-oxadiazol-3-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-7-yl]-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methanone?
The canonical SMILES for [5-[5-[1-[3-(2-oxabicyclo[2.2.2]octan-4-yl)pyrazol-1-yl]ethyl]-1,2,4-oxadiazol-3-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-7-yl]-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methanone is CC(c1nc(C2CN(C(=O)c3cnn(Cc4ccc(C(F)(F)F)cc4)c3)CC23CN(C(=O)C2(C(F)(F)F)CC2)C3)no1)n1ccc(C23CCC(CC2)OC3)n1.
What is the InChIKey of [5-[5-[1-[3-(2-oxabicyclo[2.2.2]octan-4-yl)pyrazol-1-yl]ethyl]-1,2,4-oxadiazol-3-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-7-yl]-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methanone?
The InChIKey is KZTZWJPXDFXCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38F6N8O4/c1-22(51-13-8-28(46-51)33-9-6-26(7-10-33)54-21-33)30-45-29(47-55-30)27-17-48(18-34(27)19-49(20-34)32(53)35(11-12-35)37(41,42)43)31(52)24-14-44-50(16-24)15-23-2-4-25(5-3-23)36(38,39)40/h2-5,8,13-14,16,22,26-27H,6-7,9-12,15,17-21H2,1H3.
What are the key properties of [5-[5-[1-[3-(2-oxabicyclo[2.2.2]octan-4-yl)pyrazol-1-yl]ethyl]-1,2,4-oxadiazol-3-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-7-yl]-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methanone?
[5-[5-[1-[3-(2-oxabicyclo[2.2.2]octan-4-yl)pyrazol-1-yl]ethyl]-1,2,4-oxadiazol-3-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-7-yl]-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methanone has a molecular weight of 772.75 g/mol, XLogP of 5.76, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-[1-[3-(2-oxabicyclo[2.2.2]octan-4-yl)pyrazol-1-yl]ethyl]-1,2,4-oxadiazol-3-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-7-yl]-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methanone is sourced from PubChem (CID 170756159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).