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

C22H22F3N5O3 — CID 73051793

IUPAC5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide
SMILESCC#CC(=O)N1CCC2(CC(n3nc(-c4ccc(OC(F)(F)F)cc4)c(C(N)=O)c3N)C2)C1
InChIInChI=1S/C22H22F3N5O3/c1-2-3-16(31)29-9-8-21(12-29)10-14(11-21)30-19(26)17(20(27)32)18(28-30)13-4-6-15(7-5-13)33-22(23,24)25/h4-7,14H,8-12,26H2,1H3,(H2,27,32)
InChIKeyRMEBEKKZSBSGSO-UHFFFAOYSA-N
MW461.44 g/mol
LogP2.71
Rot. Bonds4

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

5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide (PubChem CID 73051793) has the molecular formula C22H22F3N5O3 and a molecular weight of 461.44 g/mol. Its IUPAC name is 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide
PubChem CID73051793
Molecular FormulaC22H22F3N5O3
Molecular Weight461.44 g/mol
Exact Mass461.17
IUPAC Name5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide
SMILESCC#CC(=O)N1CCC2(CC(n3nc(-c4ccc(OC(F)(F)F)cc4)c(C(N)=O)c3N)C2)C1
InChIInChI=1S/C22H22F3N5O3/c1-2-3-16(31)29-9-8-21(12-29)10-14(11-21)30-19(26)17(20(27)32)18(28-30)13-4-6-15(7-5-13)33-22(23,24)25/h4-7,14H,8-12,26H2,1H3,(H2,27,32)
InChIKeyRMEBEKKZSBSGSO-UHFFFAOYSA-N
XLogP2.71
TPSA116.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide (CID 73051793) is 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide is CC#CC(=O)N1CCC2(CC(n3nc(-c4ccc(OC(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-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide?
The InChIKey is RMEBEKKZSBSGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O3/c1-2-3-16(31)29-9-8-21(12-29)10-14(11-21)30-19(26)17(20(27)32)18(28-30)13-4-6-15(7-5-13)33-22(23,24)25/h4-7,14H,8-12,26H2,1H3,(H2,27,32).
What are the key properties of 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide?
5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide has a molecular weight of 461.44 g/mol, XLogP of 2.71, 4 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-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 73051793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).