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

C24H28FN5O3 — CID 73051794

IUPAC5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(3-fluoro-4-propoxyphenyl)pyrazole-4-carboxamide
SMILESCC#CC(=O)N1CCC2(CC(n3nc(-c4ccc(OCCC)c(F)c4)c(C(N)=O)c3N)C2)C1
InChIInChI=1S/C24H28FN5O3/c1-3-5-19(31)29-9-8-24(14-29)12-16(13-24)30-22(26)20(23(27)32)21(28-30)15-6-7-18(17(25)11-15)33-10-4-2/h6-7,11,16H,4,8-10,12-14,26H2,1-2H3,(H2,27,32)
InChIKeyRWTGOZVFNOZKKB-UHFFFAOYSA-N
MW453.52 g/mol
LogP2.74
Rot. Bonds6

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

5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(3-fluoro-4-propoxyphenyl)pyrazole-4-carboxamide (PubChem CID 73051794) has the molecular formula C24H28FN5O3 and a molecular weight of 453.52 g/mol. Its IUPAC name is 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(3-fluoro-4-propoxyphenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(3-fluoro-4-propoxyphenyl)pyrazole-4-carboxamide
PubChem CID73051794
Molecular FormulaC24H28FN5O3
Molecular Weight453.52 g/mol
Exact Mass453.22
IUPAC Name5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(3-fluoro-4-propoxyphenyl)pyrazole-4-carboxamide
SMILESCC#CC(=O)N1CCC2(CC(n3nc(-c4ccc(OCCC)c(F)c4)c(C(N)=O)c3N)C2)C1
InChIInChI=1S/C24H28FN5O3/c1-3-5-19(31)29-9-8-24(14-29)12-16(13-24)30-22(26)20(23(27)32)21(28-30)15-6-7-18(17(25)11-15)33-10-4-2/h6-7,11,16H,4,8-10,12-14,26H2,1-2H3,(H2,27,32)
InChIKeyRWTGOZVFNOZKKB-UHFFFAOYSA-N
XLogP2.74
TPSA116.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 52.74
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-(3-fluoro-4-propoxyphenyl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(3-fluoro-4-propoxyphenyl)pyrazole-4-carboxamide (CID 73051794) is 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(3-fluoro-4-propoxyphenyl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(3-fluoro-4-propoxyphenyl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(3-fluoro-4-propoxyphenyl)pyrazole-4-carboxamide is CC#CC(=O)N1CCC2(CC(n3nc(-c4ccc(OCCC)c(F)c4)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-(3-fluoro-4-propoxyphenyl)pyrazole-4-carboxamide?
The InChIKey is RWTGOZVFNOZKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O3/c1-3-5-19(31)29-9-8-24(14-29)12-16(13-24)30-22(26)20(23(27)32)21(28-30)15-6-7-18(17(25)11-15)33-10-4-2/h6-7,11,16H,4,8-10,12-14,26H2,1-2H3,(H2,27,32).
What are the key properties of 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(3-fluoro-4-propoxyphenyl)pyrazole-4-carboxamide?
5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(3-fluoro-4-propoxyphenyl)pyrazole-4-carboxamide has a molecular weight of 453.52 g/mol, XLogP of 2.74, 6 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-(3-fluoro-4-propoxyphenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 73051794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).