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

C26H26F3N7O2 — CID 129255228

About 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[2-(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-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide (PubChem CID 129255228) has the molecular formula C26H26F3N7O2 and a molecular weight of 525.54 g/mol. Its IUPAC name is 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide
• PubChem CID: 129255228
• Molecular Formula: C26H26F3N7O2
• Molecular Weight: 525.54 g/mol
• Exact Mass: 525.21
• IUPAC Name: 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide
• SMILES: CC#CC(=O)N1CCC2(CC(n3nc(-c4cnn(Cc5ccccc5C(F)(F)F)c4)c(C(N)=O)c3N)C2)C1
• InChI: InChI=1S/C26H26F3N7O2/c1-2-5-20(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)26(27,28)29/h3-4,6-7,12,14,18H,8-11,13,15,30H2,1H3,(H2,31,38)
• InChIKey: ATLOUNJJIAISOI-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 125.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.54
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

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-(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-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide (CID 129255228) is 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[2-(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-(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-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide is CC#CC(=O)N1CCC2(CC(n3nc(-c4cnn(Cc5ccccc5C(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-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide?

The InChIKey is ATLOUNJJIAISOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7O2/c1-2-5-20(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)26(27,28)29/h3-4,6-7,12,14,18H,8-11,13,15,30H2,1H3,(H2,31,38).

What are the key properties of 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[2-(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-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide has a molecular weight of 525.54 g/mol, XLogP of 3.07, 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-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 129255228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).