N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-[3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide

C26H30F7N5O4 — CID 167424973

IUPACN-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-[3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
SMILESCC(C)(C)C(NC(=O)C(F)(F)C(F)(F)F)C(=O)N1CC2C(C1C(=O)NC(C#N)CC1CCNC1=O)C1C=CC2C1(F)F
InChIInChI=1S/C26H30F7N5O4/c1-23(2,3)18(37-22(42)25(29,30)26(31,32)33)21(41)38-10-13-14-4-5-15(24(14,27)28)16(13)17(38)20(40)36-12(9-34)8-11-6-7-35-19(11)39/h4-5,11-18H,6-8,10H2,1-3H3,(H,35,39)(H,36,40)(H,37,42)
InChIKeySFJBJWNGCTVHCN-UHFFFAOYSA-N
MW609.54 g/mol
LogP2.14
Rot. Bonds7

About N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-[3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide

N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-[3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide (PubChem CID 167424973) has the molecular formula C26H30F7N5O4 and a molecular weight of 609.54 g/mol. Its IUPAC name is N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-[3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide.

Molecular Properties

Compound NameN-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-[3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
PubChem CID167424973
Molecular FormulaC26H30F7N5O4
Molecular Weight609.54 g/mol
Exact Mass609.22
IUPAC NameN-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-[3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
SMILESCC(C)(C)C(NC(=O)C(F)(F)C(F)(F)F)C(=O)N1CC2C(C1C(=O)NC(C#N)CC1CCNC1=O)C1C=CC2C1(F)F
InChIInChI=1S/C26H30F7N5O4/c1-23(2,3)18(37-22(42)25(29,30)26(31,32)33)21(41)38-10-13-14-4-5-15(24(14,27)28)16(13)17(38)20(40)36-12(9-34)8-11-6-7-35-19(11)39/h4-5,11-18H,6-8,10H2,1-3H3,(H,35,39)(H,36,40)(H,37,42)
InChIKeySFJBJWNGCTVHCN-UHFFFAOYSA-N
XLogP2.14
TPSA131.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.54
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-[3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide with MolForge

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Related Compounds

(1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 166466269
(1R,2S,3S,6R,7S)-N-[(2S)-1-amino-3-(1-methyl-3-oxopyrazolidin-4-yl)-1-oxopropan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 166466275
tert-butyl N-[(2S)-1-[(1S,2S,5S,6R,7R)-5-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-2-fluoro-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 166466301
(1R,2S,3S,6R,7S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-2-[(1-fluorocyclobutanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 166466311
(1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-2-[(1-fluorocyclobutanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 166466314
(1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-2-[[(1R)-2,2-difluorocyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 166466316
(1R,2S,3S,6R,7S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-4-methoxy-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 166466330
(1R,2R,3S,6S,7S,10S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-10-fluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 166466336
(1R,2S,3S,6R,7S)-N-[(2S)-1-amino-1-oxo-3-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 166466350
(1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S,3R)-3-(difluoromethoxy)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 166466359
(1R,2S,3S,6R,7S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 166466368
(1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 166466369

Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-[3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?
The IUPAC name of N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-[3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide (CID 167424973) is N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-[3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide.
What is the SMILES notation for N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-[3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?
The canonical SMILES for N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-[3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide is CC(C)(C)C(NC(=O)C(F)(F)C(F)(F)F)C(=O)N1CC2C(C1C(=O)NC(C#N)CC1CCNC1=O)C1C=CC2C1(F)F.
What is the InChIKey of N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-[3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?
The InChIKey is SFJBJWNGCTVHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F7N5O4/c1-23(2,3)18(37-22(42)25(29,30)26(31,32)33)21(41)38-10-13-14-4-5-15(24(14,27)28)16(13)17(38)20(40)36-12(9-34)8-11-6-7-35-19(11)39/h4-5,11-18H,6-8,10H2,1-3H3,(H,35,39)(H,36,40)(H,37,42).
What are the key properties of N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-[3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?
N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-[3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide has a molecular weight of 609.54 g/mol, XLogP of 2.14, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-[3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide is sourced from PubChem (CID 167424973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).