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

C82H100Cl2F9N21O8 — CID 162243245

IUPAC5-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
SMILESC.C.C.CC#CC(=O)N1CCC2(CC(n3nc(-c4ccn(Cc5cccc(C(F)(F)F)c5)n4)c(C(N)=O)c3N)C2)C1.CC#CC(=O)O.CC(C)(C)OC(=O)N1CCC2(CC(n3nc(-c4ccn(Cc5cccc(C(F)(F)F)c5)n4)c(C(N)=O)c3N)C2)C1.Cl.Cl.NC(=O)c1c(-c2ccn(Cc3cccc(C(F)(F)F)c3)n2)nn(C2CC3(CCNC3)C2)c1N
InChIInChI=1S/C27H32F3N7O3.C26H26F3N7O2.C22H24F3N7O.C4H4O2.3CH4.2ClH/c1-25(2,3)40-24(39)35-10-8-26(15-35)12-18(13-26)37-22(31)20(23(32)38)21(34-37)19-7-9-36(33-19)14-16-5-4-6-17(11-16)27(28,29)30;1-2-4-20(37)34-10-8-25(15-34)12-18(13-25)36-23(30)21(24(31)38)22(33-36)19-7-9-35(32-19)14-16-5-3-6-17(11-16)26(27,28)29;23-22(24,25)14-3-1-2-13(8-14)11-31-7-4-16(29-31)18-17(20(27)33)19(26)32(30-18)15-9-21(10-15)5-6-28-12-21;1-2-3-4(5)6;;;;;/h4-7,9,11,18H,8,10,12-15,31H2,1-3H3,(H2,32,38);3,5-7,9,11,18H,8,10,12-15,30H2,1H3,(H2,31,38);1-4,7-8,15,28H,5-6,9-12,26H2,(H2,27,33);1H3,(H,5,6);3*1H4;2*1H
InChIKeyRSRGRJJEBVMQED-UHFFFAOYSA-N
MW1749.73 g/mol
LogP13.18
Rot. Bonds15

About 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

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 (PubChem CID 162243245) has the molecular formula C82H100Cl2F9N21O8 and a molecular weight of 1749.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID162243245
Molecular FormulaC82H100Cl2F9N21O8
Molecular Weight1749.73 g/mol
Exact Mass1747.73
IUPAC Name5-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
SMILESC.C.C.CC#CC(=O)N1CCC2(CC(n3nc(-c4ccn(Cc5cccc(C(F)(F)F)c5)n4)c(C(N)=O)c3N)C2)C1.CC#CC(=O)O.CC(C)(C)OC(=O)N1CCC2(CC(n3nc(-c4ccn(Cc5cccc(C(F)(F)F)c5)n4)c(C(N)=O)c3N)C2)C1.Cl.Cl.NC(=O)c1c(-c2ccn(Cc3cccc(C(F)(F)F)c3)n2)nn(C2CC3(CCNC3)C2)c1N
InChIInChI=1S/C27H32F3N7O3.C26H26F3N7O2.C22H24F3N7O.C4H4O2.3CH4.2ClH/c1-25(2,3)40-24(39)35-10-8-26(15-35)12-18(13-26)37-22(31)20(23(32)38)21(34-37)19-7-9-36(33-19)14-16-5-4-6-17(11-16)27(28,29)30;1-2-4-20(37)34-10-8-25(15-34)12-18(13-25)36-23(30)21(24(31)38)22(33-36)19-7-9-35(32-19)14-16-5-3-6-17(11-16)26(27,28)29;23-22(24,25)14-3-1-2-13(8-14)11-31-7-4-16(29-31)18-17(20(27)33)19(26)32(30-18)15-9-21(10-15)5-6-28-12-21;1-2-3-4(5)6;;;;;/h4-7,9,11,18H,8,10,12-15,31H2,1-3H3,(H2,32,38);3,5-7,9,11,18H,8,10,12-15,30H2,1H3,(H2,31,38);1-4,7-8,15,28H,5-6,9-12,26H2,(H2,27,33);1H3,(H,5,6);3*1H4;2*1H
InChIKeyRSRGRJJEBVMQED-UHFFFAOYSA-N
XLogP13.18
TPSA413.43 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds15
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001749.73
LogP ≤ 513.18
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 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 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-(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
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-[3-methyl-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-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]pyrazole-4-carboxamide
CID 158313696
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
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-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-[[3-(difluoromethyl)phenyl]methyl]-3-methylpyrazol-4-yl]pyrazole-4-carboxamide
CID 129255250
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
5-amino-3-(1-benzylpyrazol-4-yl)-1-[6-(3-cyclopropylprop-2-ynoyl)-6-azaspiro[3.4]octan-2-yl]pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[1-[(3,5-dimethylphenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide
CID 158795539
5-amino-1-(1-but-2-ynoylazocan-5-yl)-3-[3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide
CID 138498362

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.C.CC#CC(=O)N1CCC2(CC(n3nc(-c4ccn(Cc5cccc(C(F)(F)F)c5)n4)c(C(N)=O)c3N)C2)C1.CC#CC(=O)O.CC(C)(C)OC(=O)N1CCC2(CC(n3nc(-c4ccn(Cc5cccc(C(F)(F)F)c5)n4)c(C(N)=O)c3N)C2)C1.Cl.Cl.NC(=O)c1c(-c2ccn(Cc3cccc(C(F)(F)F)c3)n2)nn(C2CC3(CCNC3)C2)c1N.
What is the InChIKey of 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?
The InChIKey is RSRGRJJEBVMQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N7O3.C26H26F3N7O2.C22H24F3N7O.C4H4O2.3CH4.2ClH/c1-25(2,3)40-24(39)35-10-8-26(15-35)12-18(13-26)37-22(31)20(23(32)38)21(34-37)19-7-9-36(33-19)14-16-5-4-6-17(11-16)27(28,29)30;1-2-4-20(37)34-10-8-25(15-34)12-18(13-25)36-23(30)21(24(31)38)22(33-36)19-7-9-35(32-19)14-16-5-3-6-17(11-16)26(27,28)29;23-22(24,25)14-3-1-2-13(8-14)11-31-7-4-16(29-31)18-17(20(27)33)19(26)32(30-18)15-9-21(10-15)5-6-28-12-21;1-2-3-4(5)6;;;;;/h4-7,9,11,18H,8,10,12-15,31H2,1-3H3,(H2,32,38);3,5-7,9,11,18H,8,10,12-15,30H2,1H3,(H2,31,38);1-4,7-8,15,28H,5-6,9-12,26H2,(H2,27,33);1H3,(H,5,6);3*1H4;2*1H.
What are the key properties of 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?
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 has a molecular weight of 1749.73 g/mol, XLogP of 13.18, 15 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162243245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).