N-[(2S)-1-[cyano(methyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide

C15H22F2N4O2 — CID 24992877

IUPACN-[(2S)-1-[cyano(methyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide
SMILESCN(C#N)C(=O)[C@H](CC(C)(F)F)NC(=O)N1CCC2(CC1)CC2
InChIInChI=1S/C15H22F2N4O2/c1-14(16,17)9-11(12(22)20(2)10-18)19-13(23)21-7-5-15(3-4-15)6-8-21/h11H,3-9H2,1-2H3,(H,19,23)/t11-/m0/s1
InChIKeyURGLGULODRKSBJ-NSHDSACASA-N
MW328.36 g/mol
LogP1.93
Rot. Bonds4

About N-[(2S)-1-[cyano(methyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide

N-[(2S)-1-[cyano(methyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide (PubChem CID 24992877) has the molecular formula C15H22F2N4O2 and a molecular weight of 328.36 g/mol. Its IUPAC name is N-[(2S)-1-[cyano(methyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[cyano(methyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide
PubChem CID24992877
Molecular FormulaC15H22F2N4O2
Molecular Weight328.36 g/mol
Exact Mass328.17
IUPAC NameN-[(2S)-1-[cyano(methyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide
SMILESCN(C#N)C(=O)[C@H](CC(C)(F)F)NC(=O)N1CCC2(CC1)CC2
InChIInChI=1S/C15H22F2N4O2/c1-14(16,17)9-11(12(22)20(2)10-18)19-13(23)21-7-5-15(3-4-15)6-8-21/h11H,3-9H2,1-2H3,(H,19,23)/t11-/m0/s1
InChIKeyURGLGULODRKSBJ-NSHDSACASA-N
XLogP1.93
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide
CID 24993200
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-8-azaspiro[4.5]decane-8-carboxamide
CID 23624314
N-[(S)-1-(1-cyanocyclopropylcarbamoyl)-3,3-difluorobutyl]-6-azaspiro[2.5]octane-6-carboxamide
CID 24992876
N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide
CID 24993201
N-[(S)-1-(1-cyanocyclopropylcarbamoyl)-3,3-difluorobutyl]-3-azaspiro[5.5]undecane-3-carboxamide
CID 24995700
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxamide
CID 24996667
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide
CID 24996993
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-2-cyclopropyl-2,7-diazaspiro[3.5]nonane-7-carboxamide
CID 24992211
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-2-propyl-2,7-diazaspiro[3.5]nonane-7-carboxamide
CID 24992212
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxohexan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide
CID 24993203
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-2-azaspiro[5.5]undecane-2-carboxamide
CID 24995702
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 24996021

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[cyano(methyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide?
The IUPAC name of N-[(2S)-1-[cyano(methyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide (CID 24992877) is N-[(2S)-1-[cyano(methyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide.
What is the SMILES notation for N-[(2S)-1-[cyano(methyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide?
The canonical SMILES for N-[(2S)-1-[cyano(methyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide is CN(C#N)C(=O)[C@H](CC(C)(F)F)NC(=O)N1CCC2(CC1)CC2.
What is the InChIKey of N-[(2S)-1-[cyano(methyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide?
The InChIKey is URGLGULODRKSBJ-NSHDSACASA-N. The full InChI is InChI=1S/C15H22F2N4O2/c1-14(16,17)9-11(12(22)20(2)10-18)19-13(23)21-7-5-15(3-4-15)6-8-21/h11H,3-9H2,1-2H3,(H,19,23)/t11-/m0/s1.
What are the key properties of N-[(2S)-1-[cyano(methyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide?
N-[(2S)-1-[cyano(methyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide has a molecular weight of 328.36 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[cyano(methyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide is sourced from PubChem (CID 24992877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).