(2S,3S)-N-[cyano(2,6-naphthyridin-4-yl)methyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-ethenyl-4-methylidenepyrrolidine-2-carboxamide

C26H27F3N6O3 — CID 174283346

About (2S,3S)-N-[cyano(2,6-naphthyridin-4-yl)methyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-ethenyl-4-methylidenepyrrolidine-2-carboxamide

(2S,3S)-N-[cyano(2,6-naphthyridin-4-yl)methyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-ethenyl-4-methylidenepyrrolidine-2-carboxamide (PubChem CID 174283346) has the molecular formula C26H27F3N6O3 and a molecular weight of 528.54 g/mol. Its IUPAC name is (2S,3S)-N-[cyano(2,6-naphthyridin-4-yl)methyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-ethenyl-4-methylidenepyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S)-N-[cyano(2,6-naphthyridin-4-yl)methyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-ethenyl-4-methylidenepyrrolidine-2-carboxamide
• PubChem CID: 174283346
• Molecular Formula: C26H27F3N6O3
• Molecular Weight: 528.54 g/mol
• Exact Mass: 528.21
• IUPAC Name: (2S,3S)-N-[cyano(2,6-naphthyridin-4-yl)methyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-ethenyl-4-methylidenepyrrolidine-2-carboxamide
• SMILES: C=C[C@H]1C(=C)CN(C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)[C@@H]1C(=O)NC(C#N)c1cncc2ccncc12
• InChI: InChI=1S/C26H27F3N6O3/c1-6-16-14(2)13-35(23(37)21(25(3,4)5)34-24(38)26(27,28)29)20(16)22(36)33-19(9-30)18-12-32-10-15-7-8-31-11-17(15)18/h6-8,10-12,16,19-21H,1-2,13H2,3-5H3,(H,33,36)(H,34,38)/t16-,19?,20-,21+/m0/s1
• InChIKey: WVYHFLDTMPNHKV-BRIRTLKKSA-N
• XLogP: 2.97
• TPSA: 128.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.54
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[cyano(2,6-naphthyridin-4-yl)methyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-ethenyl-4-methylidenepyrrolidine-2-carboxamide?

The IUPAC name of (2S,3S)-N-[cyano(2,6-naphthyridin-4-yl)methyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-ethenyl-4-methylidenepyrrolidine-2-carboxamide (CID 174283346) is (2S,3S)-N-[cyano(2,6-naphthyridin-4-yl)methyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-ethenyl-4-methylidenepyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3S)-N-[cyano(2,6-naphthyridin-4-yl)methyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-ethenyl-4-methylidenepyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3S)-N-[cyano(2,6-naphthyridin-4-yl)methyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-ethenyl-4-methylidenepyrrolidine-2-carboxamide is C=C[C@H]1C(=C)CN(C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)[C@@H]1C(=O)NC(C#N)c1cncc2ccncc12.

What is the InChIKey of (2S,3S)-N-[cyano(2,6-naphthyridin-4-yl)methyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-ethenyl-4-methylidenepyrrolidine-2-carboxamide?

The InChIKey is WVYHFLDTMPNHKV-BRIRTLKKSA-N. The full InChI is InChI=1S/C26H27F3N6O3/c1-6-16-14(2)13-35(23(37)21(25(3,4)5)34-24(38)26(27,28)29)20(16)22(36)33-19(9-30)18-12-32-10-15-7-8-31-11-17(15)18/h6-8,10-12,16,19-21H,1-2,13H2,3-5H3,(H,33,36)(H,34,38)/t16-,19?,20-,21+/m0/s1.

What are the key properties of (2S,3S)-N-[cyano(2,6-naphthyridin-4-yl)methyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-ethenyl-4-methylidenepyrrolidine-2-carboxamide?

(2S,3S)-N-[cyano(2,6-naphthyridin-4-yl)methyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-ethenyl-4-methylidenepyrrolidine-2-carboxamide has a molecular weight of 528.54 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N-[cyano(2,6-naphthyridin-4-yl)methyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-ethenyl-4-methylidenepyrrolidine-2-carboxamide is sourced from PubChem (CID 174283346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).