5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide

C23H24F3N5O3 — CID 73051628

IUPAC5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide
SMILESCC#CC(=O)N1CCC2(CC(n3nc(-c4ccc(OCC(F)(F)F)cc4)c(C(N)=O)c3N)C2)C1
InChIInChI=1S/C23H24F3N5O3/c1-2-3-17(32)30-9-8-22(12-30)10-15(11-22)31-20(27)18(21(28)33)19(29-31)14-4-6-16(7-5-14)34-13-23(24,25)26/h4-7,15H,8-13,27H2,1H3,(H2,28,33)
InChIKeyAJMAWFQVIBTYSG-UHFFFAOYSA-N
MW475.47 g/mol
LogP2.75
Rot. Bonds5

About 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide

5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide (PubChem CID 73051628) has the molecular formula C23H24F3N5O3 and a molecular weight of 475.47 g/mol. Its IUPAC name is 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide
PubChem CID73051628
Molecular FormulaC23H24F3N5O3
Molecular Weight475.47 g/mol
Exact Mass475.18
IUPAC Name5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide
SMILESCC#CC(=O)N1CCC2(CC(n3nc(-c4ccc(OCC(F)(F)F)cc4)c(C(N)=O)c3N)C2)C1
InChIInChI=1S/C23H24F3N5O3/c1-2-3-17(32)30-9-8-22(12-30)10-15(11-22)31-20(27)18(21(28)33)19(29-31)14-4-6-16(7-5-14)34-13-23(24,25)26/h4-7,15H,8-13,27H2,1H3,(H2,28,33)
InChIKeyAJMAWFQVIBTYSG-UHFFFAOYSA-N
XLogP2.75
TPSA116.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide (CID 73051628) is 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide is CC#CC(=O)N1CCC2(CC(n3nc(-c4ccc(OCC(F)(F)F)cc4)c(C(N)=O)c3N)C2)C1.
What is the InChIKey of 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide?
The InChIKey is AJMAWFQVIBTYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O3/c1-2-3-17(32)30-9-8-22(12-30)10-15(11-22)31-20(27)18(21(28)33)19(29-31)14-4-6-16(7-5-14)34-13-23(24,25)26/h4-7,15H,8-13,27H2,1H3,(H2,28,33).
What are the key properties of 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide?
5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide has a molecular weight of 475.47 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 73051628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).