tert-butyl 2-[5-amino-4-cyano-3-[1-[[2-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

C27H30F3N7O3 — CID 129255319

IUPACtert-butyl 2-[5-amino-4-cyano-3-[1-[[2-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC(n3nc(-c4cnn(Cc5ccccc5OC(F)(F)F)c4)c(C#N)c3N)C2)C1
InChIInChI=1S/C27H30F3N7O3/c1-25(2,3)40-24(38)35-9-8-26(16-35)10-19(11-26)37-23(32)20(12-31)22(34-37)18-13-33-36(15-18)14-17-6-4-5-7-21(17)39-27(28,29)30/h4-7,13,15,19H,8-11,14,16,32H2,1-3H3
InChIKeyDJWPMJMEGRFWGE-UHFFFAOYSA-N
MW557.58 g/mol
LogP5.11
Rot. Bonds5

About tert-butyl 2-[5-amino-4-cyano-3-[1-[[2-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

tert-butyl 2-[5-amino-4-cyano-3-[1-[[2-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 129255319) has the molecular formula C27H30F3N7O3 and a molecular weight of 557.58 g/mol. Its IUPAC name is tert-butyl 2-[5-amino-4-cyano-3-[1-[[2-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-amino-4-cyano-3-[1-[[2-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
PubChem CID129255319
Molecular FormulaC27H30F3N7O3
Molecular Weight557.58 g/mol
Exact Mass557.24
IUPAC Nametert-butyl 2-[5-amino-4-cyano-3-[1-[[2-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC(n3nc(-c4cnn(Cc5ccccc5OC(F)(F)F)c4)c(C#N)c3N)C2)C1
InChIInChI=1S/C27H30F3N7O3/c1-25(2,3)40-24(38)35-9-8-26(16-35)10-19(11-26)37-23(32)20(12-31)22(34-37)18-13-33-36(15-18)14-17-6-4-5-7-21(17)39-27(28,29)30/h4-7,13,15,19H,8-11,14,16,32H2,1-3H3
InChIKeyDJWPMJMEGRFWGE-UHFFFAOYSA-N
XLogP5.11
TPSA124.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.58
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-[5-amino-4-cyano-3-[1-[[2-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[5-amino-4-cyano-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 129255327
tert-butyl 2-[5-amino-3-[1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-4-cyanopyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 129255304
tert-butyl 2-[5-amino-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-4-cyanopyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 129255296
tert-butyl 2-[5-amino-4-cyano-3-[1-[[3-(difluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 129255300
tert-butyl 2-[5-amino-3-(1-benzylpyrazol-4-yl)-4-carbamoylpyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 129255341
tert-butyl 2-[5-amino-4-carbamoyl-3-[1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 129255382
tert-butyl (4S)-4-[5-amino-4-cyano-3-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]pyrazol-1-yl]azepane-1-carboxylate
CID 155479459
2-[5-amino-4-cyano-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-N-tert-butyl-6-azaspiro[3.4]octane-6-carboxamide
CID 135298672
5-amino-1-(6-azaspiro[3.4]octan-2-yl)-3-[1-[(2-cyanophenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[(2-cyanophenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide;tert-butyl 2-[5-amino-4-carbamoyl-3-[1-[(2-cyanophenyl)methyl]pyrazol-4-yl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;but-2-ynoic acid;methane;2,2,2-trifluoroacetaldehyde
CID 159069824
5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide;3-amino-2-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-5-[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-pyrazol-2-ium-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[2-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide
CID 158688177
5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide
CID 129255276
tert-butyl 6-[5-amino-4-carbamoyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 129255336

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-amino-4-cyano-3-[1-[[2-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The IUPAC name of tert-butyl 2-[5-amino-4-cyano-3-[1-[[2-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (CID 129255319) is tert-butyl 2-[5-amino-4-cyano-3-[1-[[2-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-amino-4-cyano-3-[1-[[2-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The canonical SMILES for tert-butyl 2-[5-amino-4-cyano-3-[1-[[2-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC(n3nc(-c4cnn(Cc5ccccc5OC(F)(F)F)c4)c(C#N)c3N)C2)C1.
What is the InChIKey of tert-butyl 2-[5-amino-4-cyano-3-[1-[[2-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The InChIKey is DJWPMJMEGRFWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N7O3/c1-25(2,3)40-24(38)35-9-8-26(16-35)10-19(11-26)37-23(32)20(12-31)22(34-37)18-13-33-36(15-18)14-17-6-4-5-7-21(17)39-27(28,29)30/h4-7,13,15,19H,8-11,14,16,32H2,1-3H3.
What are the key properties of tert-butyl 2-[5-amino-4-cyano-3-[1-[[2-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
tert-butyl 2-[5-amino-4-cyano-3-[1-[[2-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 557.58 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-amino-4-cyano-3-[1-[[2-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 129255319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).