5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[(3-chlorophenyl)methyl]-3-methylpyrazol-4-yl]pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[2-fluoro-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-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide

C78H78ClF8N21O6 — CID 158155556

IUPAC5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[(3-chlorophenyl)methyl]-3-methylpyrazol-4-yl]pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[2-fluoro-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-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide
SMILESCC#CC(=O)N1CCC2(CC(n3nc(-c4cn(Cc5cccc(Cl)c5)nc4C)c(C(N)=O)c3N)C2)C1.CC#CC(=O)N1CCC2(CC(n3nc(-c4cnn(Cc5cc(C(F)(F)F)ccc5F)c4)c(C(N)=O)c3N)C2)C1.CC#CC(=O)N1CCC2(CC(n3nc(-c4cnn(Cc5cccc(C(F)(F)F)c5F)c4)c(C(N)=O)c3N)C2)C1
InChIInChI=1S/C26H28ClN7O2.2C26H25F4N7O2/c1-3-5-21(35)32-9-8-26(15-32)11-19(12-26)34-24(28)22(25(29)36)23(31-34)20-14-33(30-16(20)2)13-17-6-4-7-18(27)10-17;1-2-4-19(38)35-8-7-25(14-35)9-17(10-25)37-23(31)20(24(32)39)22(34-37)16-11-33-36(13-16)12-15-5-3-6-18(21(15)27)26(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/h4,6-7,10,14,19H,8-9,11-13,15,28H2,1-2H3,(H2,29,36);3,5-6,11,13,17H,7-10,12,14,31H2,1H3,(H2,32,39);4-5,8,11,13,18H,6-7,9-10,12,14,31H2,1H3,(H2,32,39)
InChIKeyFVQGZTNZDWWRQG-UHFFFAOYSA-N
MW1593.06 g/mol
LogP9.44
Rot. Bonds15

About 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[(3-chlorophenyl)methyl]-3-methylpyrazol-4-yl]pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[2-fluoro-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-[[2-fluoro-5-(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-chlorophenyl)methyl]-3-methylpyrazol-4-yl]pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[2-fluoro-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-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide (PubChem CID 158155556) has the molecular formula C78H78ClF8N21O6 and a molecular weight of 1593.06 g/mol. Its IUPAC name is 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[(3-chlorophenyl)methyl]-3-methylpyrazol-4-yl]pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[2-fluoro-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-[[2-fluoro-5-(trifluoromethyl)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-[(3-chlorophenyl)methyl]-3-methylpyrazol-4-yl]pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[2-fluoro-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-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide
PubChem CID158155556
Molecular FormulaC78H78ClF8N21O6
Molecular Weight1593.06 g/mol
Exact Mass1591.60
IUPAC Name5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[(3-chlorophenyl)methyl]-3-methylpyrazol-4-yl]pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[2-fluoro-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-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide
SMILESCC#CC(=O)N1CCC2(CC(n3nc(-c4cn(Cc5cccc(Cl)c5)nc4C)c(C(N)=O)c3N)C2)C1.CC#CC(=O)N1CCC2(CC(n3nc(-c4cnn(Cc5cc(C(F)(F)F)ccc5F)c4)c(C(N)=O)c3N)C2)C1.CC#CC(=O)N1CCC2(CC(n3nc(-c4cnn(Cc5cccc(C(F)(F)F)c5F)c4)c(C(N)=O)c3N)C2)C1
InChIInChI=1S/C26H28ClN7O2.2C26H25F4N7O2/c1-3-5-21(35)32-9-8-26(15-32)11-19(12-26)34-24(28)22(25(29)36)23(31-34)20-14-33(30-16(20)2)13-17-6-4-7-18(27)10-17;1-2-4-19(38)35-8-7-25(14-35)9-17(10-25)37-23(31)20(24(32)39)22(34-37)16-11-33-36(13-16)12-15-5-3-6-18(21(15)27)26(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/h4,6-7,10,14,19H,8-9,11-13,15,28H2,1-2H3,(H2,29,36);3,5-6,11,13,17H,7-10,12,14,31H2,1H3,(H2,32,39);4-5,8,11,13,18H,6-7,9-10,12,14,31H2,1H3,(H2,32,39)
InChIKeyFVQGZTNZDWWRQG-UHFFFAOYSA-N
XLogP9.44
TPSA375.18 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001593.06
LogP ≤ 59.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[(3-chlorophenyl)methyl]-3-methylpyrazol-4-yl]pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[2-fluoro-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-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide with MolForge

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Related Compounds

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-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide
CID 129255222
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-[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-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-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-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-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
1-[(3aS)-2-but-2-ynoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-5-amino-3-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide
CID 162605807
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-(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

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-[(3-chlorophenyl)methyl]-3-methylpyrazol-4-yl]pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[2-fluoro-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-[[2-fluoro-5-(trifluoromethyl)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-[(3-chlorophenyl)methyl]-3-methylpyrazol-4-yl]pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[2-fluoro-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-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide (CID 158155556) is 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[(3-chlorophenyl)methyl]-3-methylpyrazol-4-yl]pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[2-fluoro-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-[[2-fluoro-5-(trifluoromethyl)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-[(3-chlorophenyl)methyl]-3-methylpyrazol-4-yl]pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[2-fluoro-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-[[2-fluoro-5-(trifluoromethyl)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-[(3-chlorophenyl)methyl]-3-methylpyrazol-4-yl]pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[2-fluoro-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-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide is CC#CC(=O)N1CCC2(CC(n3nc(-c4cn(Cc5cccc(Cl)c5)nc4C)c(C(N)=O)c3N)C2)C1.CC#CC(=O)N1CCC2(CC(n3nc(-c4cnn(Cc5cc(C(F)(F)F)ccc5F)c4)c(C(N)=O)c3N)C2)C1.CC#CC(=O)N1CCC2(CC(n3nc(-c4cnn(Cc5cccc(C(F)(F)F)c5F)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-[(3-chlorophenyl)methyl]-3-methylpyrazol-4-yl]pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[2-fluoro-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-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide?
The InChIKey is FVQGZTNZDWWRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN7O2.2C26H25F4N7O2/c1-3-5-21(35)32-9-8-26(15-32)11-19(12-26)34-24(28)22(25(29)36)23(31-34)20-14-33(30-16(20)2)13-17-6-4-7-18(27)10-17;1-2-4-19(38)35-8-7-25(14-35)9-17(10-25)37-23(31)20(24(32)39)22(34-37)16-11-33-36(13-16)12-15-5-3-6-18(21(15)27)26(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/h4,6-7,10,14,19H,8-9,11-13,15,28H2,1-2H3,(H2,29,36);3,5-6,11,13,17H,7-10,12,14,31H2,1H3,(H2,32,39);4-5,8,11,13,18H,6-7,9-10,12,14,31H2,1H3,(H2,32,39).
What are the key properties of 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[(3-chlorophenyl)methyl]-3-methylpyrazol-4-yl]pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[2-fluoro-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-[[2-fluoro-5-(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-chlorophenyl)methyl]-3-methylpyrazol-4-yl]pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[2-fluoro-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-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide has a molecular weight of 1593.06 g/mol, XLogP of 9.44, 15 rotatable bonds, 6 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-[(3-chlorophenyl)methyl]-3-methylpyrazol-4-yl]pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[2-fluoro-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-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 158155556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).