5-amino-1-(1-but-2-ynoylazocan-5-yl)-3-[3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide

C27H30F3N7O2 — CID 138498362

About 5-amino-1-(1-but-2-ynoylazocan-5-yl)-3-[3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide

5-amino-1-(1-but-2-ynoylazocan-5-yl)-3-[3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide (PubChem CID 138498362) has the molecular formula C27H30F3N7O2 and a molecular weight of 541.58 g/mol. Its IUPAC name is 5-amino-1-(1-but-2-ynoylazocan-5-yl)-3-[3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-1-(1-but-2-ynoylazocan-5-yl)-3-[3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide
• PubChem CID: 138498362
• Molecular Formula: C27H30F3N7O2
• Molecular Weight: 541.58 g/mol
• Exact Mass: 541.24
• IUPAC Name: 5-amino-1-(1-but-2-ynoylazocan-5-yl)-3-[3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide
• SMILES: CC#CC(=O)N1CCCC(n2nc(-c3cn(Cc4cccc(C(F)(F)F)c4)nc3C)c(C(N)=O)c2N)CCC1
• InChI: InChI=1S/C27H30F3N7O2/c1-3-7-22(38)35-12-5-10-20(11-6-13-35)37-25(31)23(26(32)39)24(34-37)21-16-36(33-17(21)2)15-18-8-4-9-19(14-18)27(28,29)30/h4,8-9,14,16,20H,5-6,10-13,15,31H2,1-2H3,(H2,32,39)
• InChIKey: LPEZUCLONMNCCX-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 125.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.58
LogP ≤ 5	3.77
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-(1-but-2-ynoylazocan-5-yl)-3-[3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide?

The IUPAC name of 5-amino-1-(1-but-2-ynoylazocan-5-yl)-3-[3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide (CID 138498362) is 5-amino-1-(1-but-2-ynoylazocan-5-yl)-3-[3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide.

What is the SMILES notation for 5-amino-1-(1-but-2-ynoylazocan-5-yl)-3-[3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide?

The canonical SMILES for 5-amino-1-(1-but-2-ynoylazocan-5-yl)-3-[3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide is CC#CC(=O)N1CCCC(n2nc(-c3cn(Cc4cccc(C(F)(F)F)c4)nc3C)c(C(N)=O)c2N)CCC1.

What is the InChIKey of 5-amino-1-(1-but-2-ynoylazocan-5-yl)-3-[3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide?

The InChIKey is LPEZUCLONMNCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N7O2/c1-3-7-22(38)35-12-5-10-20(11-6-13-35)37-25(31)23(26(32)39)24(34-37)21-16-36(33-17(21)2)15-18-8-4-9-19(14-18)27(28,29)30/h4,8-9,14,16,20H,5-6,10-13,15,31H2,1-2H3,(H2,32,39).

What are the key properties of 5-amino-1-(1-but-2-ynoylazocan-5-yl)-3-[3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide?

5-amino-1-(1-but-2-ynoylazocan-5-yl)-3-[3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide has a molecular weight of 541.58 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-1-(1-but-2-ynoylazocan-5-yl)-3-[3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 138498362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).