(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

C26H34F3N5O4 — CID 166466369

IUPAC(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
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCCNC1=O)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C26H34F3N5O4/c1-25(2,3)20(33-24(38)26(27,28)29)23(37)34-12-17-13-6-7-14(9-13)18(17)19(34)22(36)32-16(11-30)10-15-5-4-8-31-21(15)35/h6-7,13-20H,4-5,8-10,12H2,1-3H3,(H,31,35)(H,32,36)(H,33,38)/t13-,14+,15+,16+,17-,18+,19+,20-/m1/s1
InChIKeyYLXLQYNFGJPSKN-UPYZFMFOSA-N
MW537.58 g/mol
LogP1.65
Rot. Bonds6

About (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

(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 (PubChem CID 166466369) has the molecular formula C26H34F3N5O4 and a molecular weight of 537.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166466369
Molecular FormulaC26H34F3N5O4
Molecular Weight537.58 g/mol
Exact Mass537.26
IUPAC Name(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
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCCNC1=O)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C26H34F3N5O4/c1-25(2,3)20(33-24(38)26(27,28)29)23(37)34-12-17-13-6-7-14(9-13)18(17)19(34)22(36)32-16(11-30)10-15-5-4-8-31-21(15)35/h6-7,13-20H,4-5,8-10,12H2,1-3H3,(H,31,35)(H,32,36)(H,33,38)/t13-,14+,15+,16+,17-,18+,19+,20-/m1/s1
InChIKeyYLXLQYNFGJPSKN-UPYZFMFOSA-N
XLogP1.65
TPSA131.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.58
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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N-[(3S,7E,16S,19S,20R,22S)-16-cyano-21,21-dimethyl-2,13,18-trioxo-1,12,17-triazatricyclo[17.4.0.020,22]tricos-7-en-3-yl]-2,2,2-trifluoroacetamide
CID 172675529
(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-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,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-[(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-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-2-(1-ethenylcyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 166466383
(1R,2R,3S,6S,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 166466394
(1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-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 166466397

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCCNC1=O)[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (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?
The InChIKey is YLXLQYNFGJPSKN-UPYZFMFOSA-N. The full InChI is InChI=1S/C26H34F3N5O4/c1-25(2,3)20(33-24(38)26(27,28)29)23(37)34-12-17-13-6-7-14(9-13)18(17)19(34)22(36)32-16(11-30)10-15-5-4-8-31-21(15)35/h6-7,13-20H,4-5,8-10,12H2,1-3H3,(H,31,35)(H,32,36)(H,33,38)/t13-,14+,15+,16+,17-,18+,19+,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 537.58 g/mol, XLogP of 1.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166466369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).