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

C26H30F3N7O3 — CID 129255336

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CC2(CC(n3nc(-c4cnn(Cc5ccc(C(F)(F)F)cc5)c4)c(C(N)=O)c3N)C2)C1
InChIInChI=1S/C26H30F3N7O3/c1-24(2,3)39-23(38)34-13-25(14-34)8-18(9-25)36-21(30)19(22(31)37)20(33-36)16-10-32-35(12-16)11-15-4-6-17(7-5-15)26(27,28)29/h4-7,10,12,18H,8-9,11,13-14,30H2,1-3H3,(H2,31,37)
InChIKeyYMABUUCLWUVSCG-UHFFFAOYSA-N
MW545.57 g/mol
LogP4.07
Rot. Bonds5

About 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

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 (PubChem CID 129255336) has the molecular formula C26H30F3N7O3 and a molecular weight of 545.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID129255336
Molecular FormulaC26H30F3N7O3
Molecular Weight545.57 g/mol
Exact Mass545.24
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CC2(CC(n3nc(-c4cnn(Cc5ccc(C(F)(F)F)cc5)c4)c(C(N)=O)c3N)C2)C1
InChIInChI=1S/C26H30F3N7O3/c1-24(2,3)39-23(38)34-13-25(14-34)8-18(9-25)36-21(30)19(22(31)37)20(33-36)16-10-32-35(12-16)11-15-4-6-17(7-5-15)26(27,28)29/h4-7,10,12,18H,8-9,11,13-14,30H2,1-3H3,(H2,31,37)
InChIKeyYMABUUCLWUVSCG-UHFFFAOYSA-N
XLogP4.07
TPSA134.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.57
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 2-[5-amino-3-(1-benzylpyrazol-4-yl)-4-carbamoylpyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 129255341
5-amino-1-(2-azaspiro[3.3]heptan-6-yl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide;tert-butyl 6-[5-amino-4-carbamoyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;but-2-ynoic acid;methane
CID 160619473
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
5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide
CID 129255263
tert-butyl (1S,3R,4S)-3-[5-amino-4-carbamoyl-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrazol-1-yl]-7-azatricyclo[3.3.0.01,4]octane-7-carboxylate
CID 135301452
5-amino-1-(1-but-2-ynoylpiperidin-4-yl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide
CID 129259124
5-amino-3-(1-benzylpyrazol-4-yl)-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide
CID 160831972
5-amino-1-(6-azaspiro[3.4]octan-2-yl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide;tert-butyl 2-[5-amino-4-carbamoyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;but-2-ynoic acid;methane;dihydrochloride
CID 158986426
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
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
CID 129255224
5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide
CID 129255221
5-amino-3-(1-benzylpyrazol-4-yl)-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide
CID 129255258

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CC2(CC(n3nc(-c4cnn(Cc5ccc(C(F)(F)F)cc5)c4)c(C(N)=O)c3N)C2)C1.
What is the InChIKey of 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?
The InChIKey is YMABUUCLWUVSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N7O3/c1-24(2,3)39-23(38)34-13-25(14-34)8-18(9-25)36-21(30)19(22(31)37)20(33-36)16-10-32-35(12-16)11-15-4-6-17(7-5-15)26(27,28)29/h4-7,10,12,18H,8-9,11,13-14,30H2,1-3H3,(H2,31,37).
What are the key properties of 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?
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 has a molecular weight of 545.57 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129255336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).