N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-2-methyl-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide

C19H27F2N5O3 — CID 24996022

IUPACN-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-2-methyl-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCN1CCC2(CCN(C(=O)N[C@@H](CC(C)(F)F)C(=O)NC3(C#N)CC3)CC2)C1=O
InChIInChI=1S/C19H27F2N5O3/c1-17(20,21)11-13(14(27)24-19(12-22)3-4-19)23-16(29)26-9-6-18(7-10-26)5-8-25(2)15(18)28/h13H,3-11H2,1-2H3,(H,23,29)(H,24,27)/t13-/m0/s1
InChIKeyPLBMUVZIGZIDTH-ZDUSSCGKSA-N
MW411.45 g/mol
LogP1.23
Rot. Bonds5

About N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-2-methyl-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide

N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-2-methyl-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 24996022) has the molecular formula C19H27F2N5O3 and a molecular weight of 411.45 g/mol. Its IUPAC name is N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-2-methyl-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-2-methyl-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
PubChem CID24996022
Molecular FormulaC19H27F2N5O3
Molecular Weight411.45 g/mol
Exact Mass411.21
IUPAC NameN-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-2-methyl-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCN1CCC2(CCN(C(=O)N[C@@H](CC(C)(F)F)C(=O)NC3(C#N)CC3)CC2)C1=O
InChIInChI=1S/C19H27F2N5O3/c1-17(20,21)11-13(14(27)24-19(12-22)3-4-19)23-16(29)26-9-6-18(7-10-26)5-8-25(2)15(18)28/h13H,3-11H2,1-2H3,(H,23,29)(H,24,27)/t13-/m0/s1
InChIKeyPLBMUVZIGZIDTH-ZDUSSCGKSA-N
XLogP1.23
TPSA105.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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]-2-azaspiro[4.5]decane-2-carboxamide
CID 24996990
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-(cyclopropylmethyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 57946184
(7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-azaspiro[2.5]octane-7-carboxamide
CID 167518190
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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-2-methyl-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-2-methyl-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide (CID 24996022) is N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-2-methyl-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-2-methyl-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-2-methyl-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide is CN1CCC2(CCN(C(=O)N[C@@H](CC(C)(F)F)C(=O)NC3(C#N)CC3)CC2)C1=O.
What is the InChIKey of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-2-methyl-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide?
The InChIKey is PLBMUVZIGZIDTH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H27F2N5O3/c1-17(20,21)11-13(14(27)24-19(12-22)3-4-19)23-16(29)26-9-6-18(7-10-26)5-8-25(2)15(18)28/h13H,3-11H2,1-2H3,(H,23,29)(H,24,27)/t13-/m0/s1.
What are the key properties of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-2-methyl-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide?
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-2-methyl-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 411.45 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-2-methyl-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 24996022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).