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

C25H25F3N8O2 — CID 129255229

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

5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide (PubChem CID 129255229) has the molecular formula C25H25F3N8O2 and a molecular weight of 526.52 g/mol. Its IUPAC name is 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[6-(trifluoromethyl)-2-pyridinyl]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-[[6-(trifluoromethyl)-2-pyridinyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide
• PubChem CID: 129255229
• Molecular Formula: C25H25F3N8O2
• Molecular Weight: 526.52 g/mol
• Exact Mass: 526.21
• IUPAC Name: 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide
• SMILES: CC#CC(=O)N1CCC2(CC(n3nc(-c4cnn(Cc5cccc(C(F)(F)F)n5)c4)c(C(N)=O)c3N)C2)C1
• InChI: InChI=1S/C25H25F3N8O2/c1-2-4-19(37)34-8-7-24(14-34)9-17(10-24)36-22(29)20(23(30)38)21(33-36)15-11-31-35(12-15)13-16-5-3-6-18(32-16)25(26,27)28/h3,5-6,11-12,17H,7-10,13-14,29H2,1H3,(H2,30,38)
• InChIKey: UBUVIQYWARUKMQ-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 137.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.52
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[[6-(trifluoromethyl)-2-pyridinyl]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-[[6-(trifluoromethyl)-2-pyridinyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide (CID 129255229) is 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[6-(trifluoromethyl)-2-pyridinyl]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-[[6-(trifluoromethyl)-2-pyridinyl]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-[[6-(trifluoromethyl)-2-pyridinyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide is CC#CC(=O)N1CCC2(CC(n3nc(-c4cnn(Cc5cccc(C(F)(F)F)n5)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-[[6-(trifluoromethyl)-2-pyridinyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide?

The InChIKey is UBUVIQYWARUKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N8O2/c1-2-4-19(37)34-8-7-24(14-34)9-17(10-24)36-22(29)20(23(30)38)21(33-36)15-11-31-35(12-15)13-16-5-3-6-18(32-16)25(26,27)28/h3,5-6,11-12,17H,7-10,13-14,29H2,1H3,(H2,30,38).

What are the key properties of 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide?

5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide has a molecular weight of 526.52 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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-[[6-(trifluoromethyl)-2-pyridinyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 129255229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).