(3S)-3-[(5S,8S)-8-cyano-1-oxo-2,7-diazaspiro[4.4]nonane-7-carbonyl]-N,2,5-trimethyl-2-[(2,2,2-trifluoroacetyl)amino]hexanamide

C20H28F3N5O4 — CID 171733344

IUPAC(3S)-3-[(5S,8S)-8-cyano-1-oxo-2,7-diazaspiro[4.4]nonane-7-carbonyl]-N,2,5-trimethyl-2-[(2,2,2-trifluoroacetyl)amino]hexanamide
SMILESCNC(=O)C(C)(NC(=O)C(F)(F)F)[C@H](CC(C)C)C(=O)N1C[C@]2(CCNC2=O)C[C@H]1C#N
InChIInChI=1S/C20H28F3N5O4/c1-11(2)7-13(18(3,15(30)25-4)27-17(32)20(21,22)23)14(29)28-10-19(8-12(28)9-24)5-6-26-16(19)31/h11-13H,5-8,10H2,1-4H3,(H,25,30)(H,26,31)(H,27,32)/t12-,13+,18?,19-/m0/s1
InChIKeyWWRJMTOAQSBWHK-HRAFNCEWSA-N
MW459.47 g/mol
LogP0.46
Rot. Bonds6

About (3S)-3-[(5S,8S)-8-cyano-1-oxo-2,7-diazaspiro[4.4]nonane-7-carbonyl]-N,2,5-trimethyl-2-[(2,2,2-trifluoroacetyl)amino]hexanamide

(3S)-3-[(5S,8S)-8-cyano-1-oxo-2,7-diazaspiro[4.4]nonane-7-carbonyl]-N,2,5-trimethyl-2-[(2,2,2-trifluoroacetyl)amino]hexanamide (PubChem CID 171733344) has the molecular formula C20H28F3N5O4 and a molecular weight of 459.47 g/mol. Its IUPAC name is (3S)-3-[(5S,8S)-8-cyano-1-oxo-2,7-diazaspiro[4.4]nonane-7-carbonyl]-N,2,5-trimethyl-2-[(2,2,2-trifluoroacetyl)amino]hexanamide.

Molecular Properties

Compound Name(3S)-3-[(5S,8S)-8-cyano-1-oxo-2,7-diazaspiro[4.4]nonane-7-carbonyl]-N,2,5-trimethyl-2-[(2,2,2-trifluoroacetyl)amino]hexanamide
PubChem CID171733344
Molecular FormulaC20H28F3N5O4
Molecular Weight459.47 g/mol
Exact Mass459.21
IUPAC Name(3S)-3-[(5S,8S)-8-cyano-1-oxo-2,7-diazaspiro[4.4]nonane-7-carbonyl]-N,2,5-trimethyl-2-[(2,2,2-trifluoroacetyl)amino]hexanamide
SMILESCNC(=O)C(C)(NC(=O)C(F)(F)F)[C@H](CC(C)C)C(=O)N1C[C@]2(CCNC2=O)C[C@H]1C#N
InChIInChI=1S/C20H28F3N5O4/c1-11(2)7-13(18(3,15(30)25-4)27-17(32)20(21,22)23)14(29)28-10-19(8-12(28)9-24)5-6-26-16(19)31/h11-13H,5-8,10H2,1-4H3,(H,25,30)(H,26,31)(H,27,32)/t12-,13+,18?,19-/m0/s1
InChIKeyWWRJMTOAQSBWHK-HRAFNCEWSA-N
XLogP0.46
TPSA131.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[(5S,8S)-8-cyano-1-oxo-2,7-diazaspiro[4.4]nonane-7-carbonyl]-N,2,5-trimethyl-2-[(2,2,2-trifluoroacetyl)amino]hexanamide with MolForge

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Related Compounds

Nirmatrelvir
CID 155903259
Ibuzatrelvir
CID 163362000
WO2021250648, Example 1
CID 162396372
WO2021250648, Example 94
CID 162396458
(1R,2S,5S)-N-((R)-1-Cyano-2-((S)-2-oxopyrrolidin-3-yl)ethyl)-3-((S)-3,3-dimethyl-2-(2,2,2-trifluoroacetamido)butanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 162396459
(2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
CID 163362007
Nirmatrelvir Impurity 31
CID 168290284
WO2021250648, Example 12
CID 162396381
WO2021250648, Example 80
CID 162396444
US11351149, Example 86
CID 163283236
US11351149, Example 97
CID 163283243
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 163283284

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(5S,8S)-8-cyano-1-oxo-2,7-diazaspiro[4.4]nonane-7-carbonyl]-N,2,5-trimethyl-2-[(2,2,2-trifluoroacetyl)amino]hexanamide?
The IUPAC name of (3S)-3-[(5S,8S)-8-cyano-1-oxo-2,7-diazaspiro[4.4]nonane-7-carbonyl]-N,2,5-trimethyl-2-[(2,2,2-trifluoroacetyl)amino]hexanamide (CID 171733344) is (3S)-3-[(5S,8S)-8-cyano-1-oxo-2,7-diazaspiro[4.4]nonane-7-carbonyl]-N,2,5-trimethyl-2-[(2,2,2-trifluoroacetyl)amino]hexanamide.
What is the SMILES notation for (3S)-3-[(5S,8S)-8-cyano-1-oxo-2,7-diazaspiro[4.4]nonane-7-carbonyl]-N,2,5-trimethyl-2-[(2,2,2-trifluoroacetyl)amino]hexanamide?
The canonical SMILES for (3S)-3-[(5S,8S)-8-cyano-1-oxo-2,7-diazaspiro[4.4]nonane-7-carbonyl]-N,2,5-trimethyl-2-[(2,2,2-trifluoroacetyl)amino]hexanamide is CNC(=O)C(C)(NC(=O)C(F)(F)F)[C@H](CC(C)C)C(=O)N1C[C@]2(CCNC2=O)C[C@H]1C#N.
What is the InChIKey of (3S)-3-[(5S,8S)-8-cyano-1-oxo-2,7-diazaspiro[4.4]nonane-7-carbonyl]-N,2,5-trimethyl-2-[(2,2,2-trifluoroacetyl)amino]hexanamide?
The InChIKey is WWRJMTOAQSBWHK-HRAFNCEWSA-N. The full InChI is InChI=1S/C20H28F3N5O4/c1-11(2)7-13(18(3,15(30)25-4)27-17(32)20(21,22)23)14(29)28-10-19(8-12(28)9-24)5-6-26-16(19)31/h11-13H,5-8,10H2,1-4H3,(H,25,30)(H,26,31)(H,27,32)/t12-,13+,18?,19-/m0/s1.
What are the key properties of (3S)-3-[(5S,8S)-8-cyano-1-oxo-2,7-diazaspiro[4.4]nonane-7-carbonyl]-N,2,5-trimethyl-2-[(2,2,2-trifluoroacetyl)amino]hexanamide?
(3S)-3-[(5S,8S)-8-cyano-1-oxo-2,7-diazaspiro[4.4]nonane-7-carbonyl]-N,2,5-trimethyl-2-[(2,2,2-trifluoroacetyl)amino]hexanamide has a molecular weight of 459.47 g/mol, XLogP of 0.46, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(5S,8S)-8-cyano-1-oxo-2,7-diazaspiro[4.4]nonane-7-carbonyl]-N,2,5-trimethyl-2-[(2,2,2-trifluoroacetyl)amino]hexanamide is sourced from PubChem (CID 171733344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).