2-[(2S)-1-(cyanomethylamino)-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-5-azaspiro[2.5]octane-5-carboxamide

C21H26F2N4O2 — CID 140542479

IUPAC2-[(2S)-1-(cyanomethylamino)-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-5-azaspiro[2.5]octane-5-carboxamide
SMILESN#CCNC(=O)[C@@H](CC(F)(F)Cc1ccccc1)C1CC12CCCN(C(N)=O)C2
InChIInChI=1S/C21H26F2N4O2/c22-21(23,11-15-5-2-1-3-6-15)12-16(18(28)26-9-8-24)17-13-20(17)7-4-10-27(14-20)19(25)29/h1-3,5-6,16-17H,4,7,9-14H2,(H2,25,29)(H,26,28)/t16-,17?,20?/m0/s1
InChIKeyTYQGHGBQYPLJNS-VXESANQCSA-N
MW404.46 g/mol
LogP2.69
Rot. Bonds7

About 2-[(2S)-1-(cyanomethylamino)-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-5-azaspiro[2.5]octane-5-carboxamide

2-[(2S)-1-(cyanomethylamino)-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-5-azaspiro[2.5]octane-5-carboxamide (PubChem CID 140542479) has the molecular formula C21H26F2N4O2 and a molecular weight of 404.46 g/mol. Its IUPAC name is 2-[(2S)-1-(cyanomethylamino)-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-5-azaspiro[2.5]octane-5-carboxamide.

Molecular Properties

Compound Name2-[(2S)-1-(cyanomethylamino)-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-5-azaspiro[2.5]octane-5-carboxamide
PubChem CID140542479
Molecular FormulaC21H26F2N4O2
Molecular Weight404.46 g/mol
Exact Mass404.20
IUPAC Name2-[(2S)-1-(cyanomethylamino)-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-5-azaspiro[2.5]octane-5-carboxamide
SMILESN#CCNC(=O)[C@@H](CC(F)(F)Cc1ccccc1)C1CC12CCCN(C(N)=O)C2
InChIInChI=1S/C21H26F2N4O2/c22-21(23,11-15-5-2-1-3-6-15)12-16(18(28)26-9-8-24)17-13-20(17)7-4-10-27(14-20)19(25)29/h1-3,5-6,16-17H,4,7,9-14H2,(H2,25,29)(H,26,28)/t16-,17?,20?/m0/s1
InChIKeyTYQGHGBQYPLJNS-VXESANQCSA-N
XLogP2.69
TPSA99.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(cyanomethylamino)-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-5-azaspiro[2.5]octane-5-carboxamide
CID 76654299
(2S)-2-amino-N-(cyanomethyl)-4,4-difluoro-5-phenylpentanamide
CID 87587969
2-benzyl-3-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 140542453
N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxo-6-phenylhexan-3-yl]-7-methyl-2,7-diazaspiro[3.5]nonane-2-carboxamide
CID 58054723
N-[1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-7-azaspiro[3.5]nonane-7-carboxamide
CID 76654316
N-[(2S)-1-amino-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide
CID 70306655
N-[(2S)-1-[cyano(methyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide
CID 87094750
(2S)-2-[(8-azaspiro[4.5]decane-8-carbonylamino)methyl]-4,4-difluoro-5-phenylpentanoic acid
CID 151805238
3-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-5-(2-fluorophenyl)-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide
CID 140542510
(2S)-N-(cyanomethyl)-3,3-difluoro-2-phenylpentanediamide
CID 87889620
(2-cyclopropyl-2,7-diazaspiro[3.5]nonan-7-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]carbamate
CID 91304319
(2S)-2-amino-1-(3,3-dimethylpiperidin-1-yl)-4-phenylbutan-1-one
CID 104984439

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(cyanomethylamino)-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-5-azaspiro[2.5]octane-5-carboxamide?
The IUPAC name of 2-[(2S)-1-(cyanomethylamino)-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-5-azaspiro[2.5]octane-5-carboxamide (CID 140542479) is 2-[(2S)-1-(cyanomethylamino)-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-5-azaspiro[2.5]octane-5-carboxamide.
What is the SMILES notation for 2-[(2S)-1-(cyanomethylamino)-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-5-azaspiro[2.5]octane-5-carboxamide?
The canonical SMILES for 2-[(2S)-1-(cyanomethylamino)-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-5-azaspiro[2.5]octane-5-carboxamide is N#CCNC(=O)[C@@H](CC(F)(F)Cc1ccccc1)C1CC12CCCN(C(N)=O)C2.
What is the InChIKey of 2-[(2S)-1-(cyanomethylamino)-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-5-azaspiro[2.5]octane-5-carboxamide?
The InChIKey is TYQGHGBQYPLJNS-VXESANQCSA-N. The full InChI is InChI=1S/C21H26F2N4O2/c22-21(23,11-15-5-2-1-3-6-15)12-16(18(28)26-9-8-24)17-13-20(17)7-4-10-27(14-20)19(25)29/h1-3,5-6,16-17H,4,7,9-14H2,(H2,25,29)(H,26,28)/t16-,17?,20?/m0/s1.
What are the key properties of 2-[(2S)-1-(cyanomethylamino)-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-5-azaspiro[2.5]octane-5-carboxamide?
2-[(2S)-1-(cyanomethylamino)-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-5-azaspiro[2.5]octane-5-carboxamide has a molecular weight of 404.46 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(cyanomethylamino)-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-5-azaspiro[2.5]octane-5-carboxamide is sourced from PubChem (CID 140542479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).