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

C24H27F4N5O3 — CID 144571683

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

5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]-N-methylpyrazole-4-carboxamide;methane (PubChem CID 144571683) has the molecular formula C24H27F4N5O3 and a molecular weight of 509.50 g/mol. Its IUPAC name is 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]-N-methylpyrazole-4-carboxamide;methane.

Molecular Properties

• Compound Name: 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]-N-methylpyrazole-4-carboxamide;methane
• PubChem CID: 144571683
• Molecular Formula: C24H27F4N5O3
• Molecular Weight: 509.50 g/mol
• Exact Mass: 509.21
• IUPAC Name: 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]-N-methylpyrazole-4-carboxamide;methane
• SMILES: C.CC#CC(=O)N1CC2(CC(n3nc(-c4ccc(F)c(OCC(F)(F)F)c4)c(C(=O)NC)c3N)C2)C1
• InChI: InChI=1S/C23H23F4N5O3.CH4/c1-3-4-17(33)31-10-22(11-31)8-14(9-22)32-20(28)18(21(34)29-2)19(30-32)13-5-6-15(24)16(7-13)35-12-23(25,26)27;/h5-7,14H,8-12,28H2,1-2H3,(H,29,34);1H4
• InChIKey: MAHCIRTWKNTYPG-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 102.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.50
LogP ≤ 5	3.39
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)-3-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]-N-methylpyrazole-4-carboxamide;methane?

The IUPAC name of 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]-N-methylpyrazole-4-carboxamide;methane (CID 144571683) is 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]-N-methylpyrazole-4-carboxamide;methane.

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

The canonical SMILES for 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]-N-methylpyrazole-4-carboxamide;methane is C.CC#CC(=O)N1CC2(CC(n3nc(-c4ccc(F)c(OCC(F)(F)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-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]-N-methylpyrazole-4-carboxamide;methane?

The InChIKey is MAHCIRTWKNTYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4N5O3.CH4/c1-3-4-17(33)31-10-22(11-31)8-14(9-22)32-20(28)18(21(34)29-2)19(30-32)13-5-6-15(24)16(7-13)35-12-23(25,26)27;/h5-7,14H,8-12,28H2,1-2H3,(H,29,34);1H4.

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

5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]-N-methylpyrazole-4-carboxamide;methane has a molecular weight of 509.50 g/mol, XLogP of 3.39, 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)-3-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]-N-methylpyrazole-4-carboxamide;methane is sourced from PubChem (CID 144571683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).