(1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2,6-dideuterio-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide

C25H32F3N5O4 — CID 167424878

About (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2,6-dideuterio-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-oxopyrrolidin-3-yl]ethyl]-2,6-dideuterio-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 167424878) has the molecular formula C25H32F3N5O4 and a molecular weight of 525.57 g/mol. Its IUPAC name is (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2,6-dideuterio-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-oxopyrrolidin-3-yl]ethyl]-2,6-dideuterio-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: 167424878
• Molecular Formula: C25H32F3N5O4
• Molecular Weight: 525.57 g/mol
• Exact Mass: 525.25
• IUPAC Name: (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2,6-dideuterio-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
• SMILES: [2H][C@]12[C@H]3C=C[C@H](C3)[C@@]1([2H])CN(C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)[C@@H]2C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
• InChI: InChI=1S/C25H32F3N5O4/c1-24(2,3)19(32-23(37)25(26,27)28)22(36)33-11-16-12-4-5-13(8-12)17(16)18(33)21(35)31-15(10-29)9-14-6-7-30-20(14)34/h4-5,12-19H,6-9,11H2,1-3H3,(H,30,34)(H,31,35)(H,32,37)/t12-,13+,14+,15+,16-,17+,18+,19-/m1/s1/i16D,17D
• InChIKey: WAXYTAKBNXHORN-ANONPTIBSA-N
• XLogP: 1.26
• TPSA: 131.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.57
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2,6-dideuterio-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-oxopyrrolidin-3-yl]ethyl]-2,6-dideuterio-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 167424878) is (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2,6-dideuterio-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-oxopyrrolidin-3-yl]ethyl]-2,6-dideuterio-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-oxopyrrolidin-3-yl]ethyl]-2,6-dideuterio-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 [2H][C@]12[C@H]3C=C[C@H](C3)[C@@]1([2H])CN(C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)[C@@H]2C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O.

What is the InChIKey of (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2,6-dideuterio-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 WAXYTAKBNXHORN-ANONPTIBSA-N. The full InChI is InChI=1S/C25H32F3N5O4/c1-24(2,3)19(32-23(37)25(26,27)28)22(36)33-11-16-12-4-5-13(8-12)17(16)18(33)21(35)31-15(10-29)9-14-6-7-30-20(14)34/h4-5,12-19H,6-9,11H2,1-3H3,(H,30,34)(H,31,35)(H,32,37)/t12-,13+,14+,15+,16-,17+,18+,19-/m1/s1/i16D,17D.

What are the key properties of (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2,6-dideuterio-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-oxopyrrolidin-3-yl]ethyl]-2,6-dideuterio-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 525.57 g/mol, XLogP of 1.26, 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-oxopyrrolidin-3-yl]ethyl]-2,6-dideuterio-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 167424878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).