5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-N-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide

C23H24F3N5O3 — CID 144571822

About 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-N-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide

5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-N-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide (PubChem CID 144571822) has the molecular formula C23H24F3N5O3 and a molecular weight of 475.47 g/mol. Its IUPAC name is 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-N-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-N-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide
• PubChem CID: 144571822
• Molecular Formula: C23H24F3N5O3
• Molecular Weight: 475.47 g/mol
• Exact Mass: 475.18
• IUPAC Name: 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-N-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide
• SMILES: CC#CC(=O)N1CC2(CC(n3nc(-c4ccc(OCC(F)(F)F)cc4)c(C(=O)NC)c3N)C2)C1
• InChI: InChI=1S/C23H24F3N5O3/c1-3-4-17(32)30-11-22(12-30)9-15(10-22)31-20(27)18(21(33)28-2)19(29-31)14-5-7-16(8-6-14)34-13-23(24,25)26/h5-8,15H,9-13,27H2,1-2H3,(H,28,33)
• InChIKey: VMLSTCXKTKNSAN-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 102.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.47
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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)-N-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide?

The IUPAC name of 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-N-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide (CID 144571822) is 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-N-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide.

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

The canonical SMILES for 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-N-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide is CC#CC(=O)N1CC2(CC(n3nc(-c4ccc(OCC(F)(F)F)cc4)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)-N-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide?

The InChIKey is VMLSTCXKTKNSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O3/c1-3-4-17(32)30-11-22(12-30)9-15(10-22)31-20(27)18(21(33)28-2)19(29-31)14-5-7-16(8-6-14)34-13-23(24,25)26/h5-8,15H,9-13,27H2,1-2H3,(H,28,33).

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

5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-N-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide has a molecular weight of 475.47 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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)-N-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 144571822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).