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

IUPAC5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylpyrazole-4-carboxamide
SMILESCC#CC(=O)N1CC2(CC(n3nc(-c4ccc(C(F)(F)F)c(F)c4)c(C(=O)NC)c3N)C2)C1
InChIInChI=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)
InChIKeyOPPKAUWGPTUKDF-UHFFFAOYSA-N
MW463.44 g/mol
LogP2.84
Rot. Bonds3

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 Name5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylpyrazole-4-carboxamide
PubChem CID144571694
Molecular FormulaC22H21F4N5O2
Molecular Weight463.44 g/mol
Exact Mass463.16
IUPAC Name5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylpyrazole-4-carboxamide
SMILESCC#CC(=O)N1CC2(CC(n3nc(-c4ccc(C(F)(F)F)c(F)c4)c(C(=O)NC)c3N)C2)C1
InChIInChI=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)
InChIKeyOPPKAUWGPTUKDF-UHFFFAOYSA-N
XLogP2.84
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.44
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).