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

C79H77ClF9N22O7+ — CID 158688177

IUPAC5-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
SMILESCC#CC(=O)N1CCC2(CC([n+]3[nH]c(-c4cnn(Cc5cccc(C(F)(F)F)c5C#N)c4)c(C(N)=O)c3N)C2)C1.CC#CC(=O)N1CCC2(CC(n3nc(-c4cnn(Cc5cc(C(F)(F)F)ccc5Cl)c4)c(C(N)=O)c3N)C2)C1.CC#CC(=O)N1CCC2(CC(n3nc(-c4cnn(Cc5ccccc5OC(F)(F)F)c4)c(C(N)=O)c3N)C2)C1
InChIInChI=1S/C27H25F3N8O2.C26H25ClF3N7O2.C26H26F3N7O3/c1-2-4-21(39)36-8-7-26(15-36)9-18(10-26)38-24(32)22(25(33)40)23(35-38)17-12-34-37(14-17)13-16-5-3-6-20(19(16)11-31)27(28,29)30;1-2-3-20(38)35-7-6-25(14-35)9-18(10-25)37-23(31)21(24(32)39)22(34-37)16-11-33-36(13-16)12-15-8-17(26(28,29)30)4-5-19(15)27;1-2-5-20(37)34-9-8-25(15-34)10-18(11-25)36-23(30)21(24(31)38)22(33-36)17-12-32-35(14-17)13-16-6-3-4-7-19(16)39-26(27,28)29/h3,5-6,12,14,18H,7-10,13,15H2,1H3,(H4,32,33,35,40);4-5,8,11,13,18H,6-7,9-10,12,14,31H2,1H3,(H2,32,39);3-4,6-7,12,14,18H,8-11,13,15,30H2,1H3,(H2,31,38)/p+1
InChIKeyJACDUJQYYOWZQP-UHFFFAOYSA-O
MW1653.07 g/mol
LogP9.04
Rot. Bonds16

About 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

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 (PubChem CID 158688177) has the molecular formula C79H77ClF9N22O7+ and a molecular weight of 1653.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID158688177
Molecular FormulaC79H77ClF9N22O7+
Molecular Weight1653.07 g/mol
Exact Mass1651.59
IUPAC Name5-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
SMILESCC#CC(=O)N1CCC2(CC([n+]3[nH]c(-c4cnn(Cc5cccc(C(F)(F)F)c5C#N)c4)c(C(N)=O)c3N)C2)C1.CC#CC(=O)N1CCC2(CC(n3nc(-c4cnn(Cc5cc(C(F)(F)F)ccc5Cl)c4)c(C(N)=O)c3N)C2)C1.CC#CC(=O)N1CCC2(CC(n3nc(-c4cnn(Cc5ccccc5OC(F)(F)F)c4)c(C(N)=O)c3N)C2)C1
InChIInChI=1S/C27H25F3N8O2.C26H25ClF3N7O2.C26H26F3N7O3/c1-2-4-21(39)36-8-7-26(15-36)9-18(10-26)38-24(32)22(25(33)40)23(35-38)17-12-34-37(14-17)13-16-5-3-6-20(19(16)11-31)27(28,29)30;1-2-3-20(38)35-7-6-25(14-35)9-18(10-25)37-23(31)21(24(32)39)22(34-37)16-11-33-36(13-16)12-15-8-17(26(28,29)30)4-5-19(15)27;1-2-5-20(37)34-9-8-25(15-34)10-18(11-25)36-23(30)21(24(31)38)22(33-36)17-12-32-35(14-17)13-16-6-3-4-7-19(16)39-26(27,28)29/h3,5-6,12,14,18H,7-10,13,15H2,1H3,(H4,32,33,35,40);4-5,8,11,13,18H,6-7,9-10,12,14,31H2,1H3,(H2,32,39);3-4,6-7,12,14,18H,8-11,13,15,30H2,1H3,(H2,31,38)/p+1
InChIKeyJACDUJQYYOWZQP-UHFFFAOYSA-O
XLogP9.04
TPSA410.05 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001653.07
LogP ≤ 59.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC#CC(=O)N1CCC2(CC([n+]3[nH]c(-c4cnn(Cc5cccc(C(F)(F)F)c5C#N)c4)c(C(N)=O)c3N)C2)C1.CC#CC(=O)N1CCC2(CC(n3nc(-c4cnn(Cc5cc(C(F)(F)F)ccc5Cl)c4)c(C(N)=O)c3N)C2)C1.CC#CC(=O)N1CCC2(CC(n3nc(-c4cnn(Cc5ccccc5OC(F)(F)F)c4)c(C(N)=O)c3N)C2)C1.
What is the InChIKey of 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?
The InChIKey is JACDUJQYYOWZQP-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H25F3N8O2.C26H25ClF3N7O2.C26H26F3N7O3/c1-2-4-21(39)36-8-7-26(15-36)9-18(10-26)38-24(32)22(25(33)40)23(35-38)17-12-34-37(14-17)13-16-5-3-6-20(19(16)11-31)27(28,29)30;1-2-3-20(38)35-7-6-25(14-35)9-18(10-25)37-23(31)21(24(32)39)22(34-37)16-11-33-36(13-16)12-15-8-17(26(28,29)30)4-5-19(15)27;1-2-5-20(37)34-9-8-25(15-34)10-18(11-25)36-23(30)21(24(31)38)22(33-36)17-12-32-35(14-17)13-16-6-3-4-7-19(16)39-26(27,28)29/h3,5-6,12,14,18H,7-10,13,15H2,1H3,(H4,32,33,35,40);4-5,8,11,13,18H,6-7,9-10,12,14,31H2,1H3,(H2,32,39);3-4,6-7,12,14,18H,8-11,13,15,30H2,1H3,(H2,31,38)/p+1.
What are the key properties of 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?
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 has a molecular weight of 1653.07 g/mol, XLogP of 9.04, 16 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158688177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).