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

C26H25ClF3N7O2 — CID 129255220

IUPAC5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide
SMILESCC#CC(=O)N1CCC2(CC(n3nc(-c4cnn(Cc5cccc(C(F)(F)F)c5Cl)c4)c(C(N)=O)c3N)C2)C1
InChIInChI=1S/C26H25ClF3N7O2/c1-2-4-19(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/h3,5-6,11,13,17H,7-10,12,14,31H2,1H3,(H2,32,39)
InChIKeyCLKNHJDZJCCLAZ-UHFFFAOYSA-N
MW559.98 g/mol
LogP3.73
Rot. Bonds5

About 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[2-chloro-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-chloro-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide (PubChem CID 129255220) has the molecular formula C26H25ClF3N7O2 and a molecular weight of 559.98 g/mol. Its IUPAC name is 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[2-chloro-3-(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-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide
PubChem CID129255220
Molecular FormulaC26H25ClF3N7O2
Molecular Weight559.98 g/mol
Exact Mass559.17
IUPAC Name5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide
SMILESCC#CC(=O)N1CCC2(CC(n3nc(-c4cnn(Cc5cccc(C(F)(F)F)c5Cl)c4)c(C(N)=O)c3N)C2)C1
InChIInChI=1S/C26H25ClF3N7O2/c1-2-4-19(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/h3,5-6,11,13,17H,7-10,12,14,31H2,1H3,(H2,32,39)
InChIKeyCLKNHJDZJCCLAZ-UHFFFAOYSA-N
XLogP3.73
TPSA125.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.98
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-3-(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-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide (CID 129255220) is 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[2-chloro-3-(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-[[2-chloro-3-(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-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide is CC#CC(=O)N1CCC2(CC(n3nc(-c4cnn(Cc5cccc(C(F)(F)F)c5Cl)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-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide?
The InChIKey is CLKNHJDZJCCLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3N7O2/c1-2-4-19(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/h3,5-6,11,13,17H,7-10,12,14,31H2,1H3,(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-[[2-chloro-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-chloro-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide has a molecular weight of 559.98 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 129255220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).