2-(8-azaspiro[4.5]dec-2-yn-8-yl)-1-[3,3-difluoro-4-(propylamino)piperidin-1-yl]ethanone;2-methylbutane;molecular hydrogen

C24H43F2N3O — CID 154670387

IUPAC2-(8-azaspiro[4.5]dec-2-yn-8-yl)-1-[3,3-difluoro-4-(propylamino)piperidin-1-yl]ethanone;2-methylbutane;molecular hydrogen
SMILESCCC(C)C.CCCNC1CCN(C(=O)CN2CCC3(CC#CC3)CC2)CC1(F)F.[H][H]
InChIInChI=1S/C19H29F2N3O.C5H12.H2/c1-2-10-22-16-5-11-24(15-19(16,20)21)17(25)14-23-12-8-18(9-13-23)6-3-4-7-18;1-4-5(2)3;/h16,22H,2,5-15H2,1H3;5H,4H2,1-3H3;1H
InChIKeyMYUYNJPWIMPBLT-UHFFFAOYSA-N
MW427.62 g/mol
LogP4.40
Rot. Bonds6

About 2-(8-azaspiro[4.5]dec-2-yn-8-yl)-1-[3,3-difluoro-4-(propylamino)piperidin-1-yl]ethanone;2-methylbutane;molecular hydrogen

2-(8-azaspiro[4.5]dec-2-yn-8-yl)-1-[3,3-difluoro-4-(propylamino)piperidin-1-yl]ethanone;2-methylbutane;molecular hydrogen (PubChem CID 154670387) has the molecular formula C24H43F2N3O and a molecular weight of 427.62 g/mol. Its IUPAC name is 2-(8-azaspiro[4.5]dec-2-yn-8-yl)-1-[3,3-difluoro-4-(propylamino)piperidin-1-yl]ethanone;2-methylbutane;molecular hydrogen.

Molecular Properties

Compound Name2-(8-azaspiro[4.5]dec-2-yn-8-yl)-1-[3,3-difluoro-4-(propylamino)piperidin-1-yl]ethanone;2-methylbutane;molecular hydrogen
PubChem CID154670387
Molecular FormulaC24H43F2N3O
Molecular Weight427.62 g/mol
Exact Mass427.34
IUPAC Name2-(8-azaspiro[4.5]dec-2-yn-8-yl)-1-[3,3-difluoro-4-(propylamino)piperidin-1-yl]ethanone;2-methylbutane;molecular hydrogen
SMILESCCC(C)C.CCCNC1CCN(C(=O)CN2CCC3(CC#CC3)CC2)CC1(F)F.[H][H]
InChIInChI=1S/C19H29F2N3O.C5H12.H2/c1-2-10-22-16-5-11-24(15-19(16,20)21)17(25)14-23-12-8-18(9-13-23)6-3-4-7-18;1-4-5(2)3;/h16,22H,2,5-15H2,1H3;5H,4H2,1-3H3;1H
InChIKeyMYUYNJPWIMPBLT-UHFFFAOYSA-N
XLogP4.40
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.62
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(8-azaspiro[4.5]dec-2-yn-8-yl)-1-[3,3-difluoro-4-(propylamino)piperidin-1-yl]ethanone;2-methylbutane;molecular hydrogen 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 2-(8-azaspiro[4.5]dec-2-yn-8-yl)-1-[3,3-difluoro-4-(propylamino)piperidin-1-yl]ethanone;2-methylbutane;molecular hydrogen?
The IUPAC name of 2-(8-azaspiro[4.5]dec-2-yn-8-yl)-1-[3,3-difluoro-4-(propylamino)piperidin-1-yl]ethanone;2-methylbutane;molecular hydrogen (CID 154670387) is 2-(8-azaspiro[4.5]dec-2-yn-8-yl)-1-[3,3-difluoro-4-(propylamino)piperidin-1-yl]ethanone;2-methylbutane;molecular hydrogen.
What is the SMILES notation for 2-(8-azaspiro[4.5]dec-2-yn-8-yl)-1-[3,3-difluoro-4-(propylamino)piperidin-1-yl]ethanone;2-methylbutane;molecular hydrogen?
The canonical SMILES for 2-(8-azaspiro[4.5]dec-2-yn-8-yl)-1-[3,3-difluoro-4-(propylamino)piperidin-1-yl]ethanone;2-methylbutane;molecular hydrogen is CCC(C)C.CCCNC1CCN(C(=O)CN2CCC3(CC#CC3)CC2)CC1(F)F.[H][H].
What is the InChIKey of 2-(8-azaspiro[4.5]dec-2-yn-8-yl)-1-[3,3-difluoro-4-(propylamino)piperidin-1-yl]ethanone;2-methylbutane;molecular hydrogen?
The InChIKey is MYUYNJPWIMPBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F2N3O.C5H12.H2/c1-2-10-22-16-5-11-24(15-19(16,20)21)17(25)14-23-12-8-18(9-13-23)6-3-4-7-18;1-4-5(2)3;/h16,22H,2,5-15H2,1H3;5H,4H2,1-3H3;1H.
What are the key properties of 2-(8-azaspiro[4.5]dec-2-yn-8-yl)-1-[3,3-difluoro-4-(propylamino)piperidin-1-yl]ethanone;2-methylbutane;molecular hydrogen?
2-(8-azaspiro[4.5]dec-2-yn-8-yl)-1-[3,3-difluoro-4-(propylamino)piperidin-1-yl]ethanone;2-methylbutane;molecular hydrogen has a molecular weight of 427.62 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-azaspiro[4.5]dec-2-yn-8-yl)-1-[3,3-difluoro-4-(propylamino)piperidin-1-yl]ethanone;2-methylbutane;molecular hydrogen is sourced from PubChem (CID 154670387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).