5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylpyrazole-4-carboxamide

C22H21F4N5O2 — CID 144571694

About 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylpyrazole-4-carboxamide

5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylpyrazole-4-carboxamide (PubChem CID 144571694) has the molecular formula C22H21F4N5O2 and a molecular weight of 463.44 g/mol. Its IUPAC name is 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylpyrazole-4-carboxamide
• PubChem CID: 144571694
• Molecular Formula: C22H21F4N5O2
• Molecular Weight: 463.44 g/mol
• Exact Mass: 463.16
• IUPAC Name: 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylpyrazole-4-carboxamide
• SMILES: CC#CC(=O)N1CC2(CC(n3nc(-c4ccc(C(F)(F)F)c(F)c4)c(C(=O)NC)c3N)C2)C1
• InChI: InChI=1S/C22H21F4N5O2/c1-3-4-16(32)30-10-21(11-30)8-13(9-21)31-19(27)17(20(33)28-2)18(29-31)12-5-6-14(15(23)7-12)22(24,25)26/h5-7,13H,8-11,27H2,1-2H3,(H,28,33)
• InChIKey: OPPKAUWGPTUKDF-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 93.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.44
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylpyrazole-4-carboxamide?

The IUPAC name of 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylpyrazole-4-carboxamide (CID 144571694) is 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylpyrazole-4-carboxamide.

What is the SMILES notation for 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylpyrazole-4-carboxamide?

The canonical SMILES for 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylpyrazole-4-carboxamide is CC#CC(=O)N1CC2(CC(n3nc(-c4ccc(C(F)(F)F)c(F)c4)c(C(=O)NC)c3N)C2)C1.

What is the InChIKey of 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylpyrazole-4-carboxamide?

The InChIKey is OPPKAUWGPTUKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N5O2/c1-3-4-16(32)30-10-21(11-30)8-13(9-21)31-19(27)17(20(33)28-2)18(29-31)12-5-6-14(15(23)7-12)22(24,25)26/h5-7,13H,8-11,27H2,1-2H3,(H,28,33).

What are the key properties of 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylpyrazole-4-carboxamide?

5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylpyrazole-4-carboxamide has a molecular weight of 463.44 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylpyrazole-4-carboxamide is sourced from PubChem (CID 144571694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).