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

C82H91F3N24O9 — CID 159069824

IUPAC5-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
SMILESC.CC#CC(=O)N1CCC2(CC(n3nc(-c4cnn(Cc5ccccc5C#N)c4)c(C(N)=O)c3N)C2)C1.CC#CC(=O)O.CC(C)(C)OC(=O)N1CCC2(CC(n3nc(-c4cnn(Cc5ccccc5C#N)c4)c(C(N)=O)c3N)C2)C1.N#Cc1ccccc1Cn1cc(-c2nn(C3CC4(CCNC4)C3)c(N)c2C(N)=O)cn1.O=CC(F)(F)F
InChIInChI=1S/C27H32N8O3.C26H26N8O2.C22H24N8O.C4H4O2.C2HF3O.CH4/c1-26(2,3)38-25(37)33-9-8-27(16-33)10-20(11-27)35-23(29)21(24(30)36)22(32-35)19-13-31-34(15-19)14-18-7-5-4-6-17(18)12-28;1-2-5-21(35)32-9-8-26(16-32)10-20(11-26)34-24(28)22(25(29)36)23(31-34)19-13-30-33(15-19)14-18-7-4-3-6-17(18)12-27;23-9-14-3-1-2-4-15(14)11-29-12-16(10-27-29)19-18(21(25)31)20(24)30(28-19)17-7-22(8-17)5-6-26-13-22;1-2-3-4(5)6;3-2(4,5)1-6;/h4-7,13,15,20H,8-11,14,16,29H2,1-3H3,(H2,30,36);3-4,6-7,13,15,20H,8-11,14,16,28H2,1H3,(H2,29,36);1-4,10,12,17,26H,5-8,11,13,24H2,(H2,25,31);1H3,(H,5,6);1H;1H4
InChIKeyJZMSMCWTIAIKRJ-UHFFFAOYSA-N
MW1613.78 g/mol
LogP8.37
Rot. Bonds15

About 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

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 (PubChem CID 159069824) has the molecular formula C82H91F3N24O9 and a molecular weight of 1613.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID159069824
Molecular FormulaC82H91F3N24O9
Molecular Weight1613.78 g/mol
Exact Mass1612.74
IUPAC Name5-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
SMILESC.CC#CC(=O)N1CCC2(CC(n3nc(-c4cnn(Cc5ccccc5C#N)c4)c(C(N)=O)c3N)C2)C1.CC#CC(=O)O.CC(C)(C)OC(=O)N1CCC2(CC(n3nc(-c4cnn(Cc5ccccc5C#N)c4)c(C(N)=O)c3N)C2)C1.N#Cc1ccccc1Cn1cc(-c2nn(C3CC4(CCNC4)C3)c(N)c2C(N)=O)cn1.O=CC(F)(F)F
InChIInChI=1S/C27H32N8O3.C26H26N8O2.C22H24N8O.C4H4O2.C2HF3O.CH4/c1-26(2,3)38-25(37)33-9-8-27(16-33)10-20(11-27)35-23(29)21(24(30)36)22(32-35)19-13-31-34(15-19)14-18-7-5-4-6-17(18)12-28;1-2-5-21(35)32-9-8-26(16-32)10-20(11-26)34-24(28)22(25(29)36)23(31-34)19-13-30-33(15-19)14-18-7-4-3-6-17(18)12-27;23-9-14-3-1-2-4-15(14)11-29-12-16(10-27-29)19-18(21(25)31)20(24)30(28-19)17-7-22(8-17)5-6-26-13-22;1-2-3-4(5)6;3-2(4,5)1-6;/h4-7,13,15,20H,8-11,14,16,29H2,1-3H3,(H2,30,36);3-4,6-7,13,15,20H,8-11,14,16,28H2,1H3,(H2,29,36);1-4,10,12,17,26H,5-8,11,13,24H2,(H2,25,31);1H3,(H,5,6);1H;1H4
InChIKeyJZMSMCWTIAIKRJ-UHFFFAOYSA-N
XLogP8.37
TPSA501.87 Ų
H-Bond Donors8
H-Bond Acceptors27
Rotatable Bonds15
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001613.78
LogP ≤ 58.37
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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-3-(1-benzylpyrazol-4-yl)-4-carbamoylpyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 129255341
5-amino-1-(6-azaspiro[3.4]octan-2-yl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-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-3-yl]pyrazole-4-carboxamide;tert-butyl 2-[5-amino-4-carbamoyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;but-2-ynoic acid;methane;dihydrochloride
CID 162243245
5-amino-3-(1-benzylpyrazol-4-yl)-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide
CID 129255258
5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide
CID 129255222
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
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-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
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 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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CC#CC(=O)N1CCC2(CC(n3nc(-c4cnn(Cc5ccccc5C#N)c4)c(C(N)=O)c3N)C2)C1.CC#CC(=O)O.CC(C)(C)OC(=O)N1CCC2(CC(n3nc(-c4cnn(Cc5ccccc5C#N)c4)c(C(N)=O)c3N)C2)C1.N#Cc1ccccc1Cn1cc(-c2nn(C3CC4(CCNC4)C3)c(N)c2C(N)=O)cn1.O=CC(F)(F)F.
What is the InChIKey of 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?
The InChIKey is JZMSMCWTIAIKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O3.C26H26N8O2.C22H24N8O.C4H4O2.C2HF3O.CH4/c1-26(2,3)38-25(37)33-9-8-27(16-33)10-20(11-27)35-23(29)21(24(30)36)22(32-35)19-13-31-34(15-19)14-18-7-5-4-6-17(18)12-28;1-2-5-21(35)32-9-8-26(16-32)10-20(11-26)34-24(28)22(25(29)36)23(31-34)19-13-30-33(15-19)14-18-7-4-3-6-17(18)12-27;23-9-14-3-1-2-4-15(14)11-29-12-16(10-27-29)19-18(21(25)31)20(24)30(28-19)17-7-22(8-17)5-6-26-13-22;1-2-3-4(5)6;3-2(4,5)1-6;/h4-7,13,15,20H,8-11,14,16,29H2,1-3H3,(H2,30,36);3-4,6-7,13,15,20H,8-11,14,16,28H2,1H3,(H2,29,36);1-4,10,12,17,26H,5-8,11,13,24H2,(H2,25,31);1H3,(H,5,6);1H;1H4.
What are the key properties of 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?
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 has a molecular weight of 1613.78 g/mol, XLogP of 8.37, 15 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159069824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).