(1R,2S,5S)-N-[cyano-[6-methoxy-5-(2-trimethylsilylethynyl)-2,7-naphthyridin-4-yl]methyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C31H37F3N6O5Si — CID 175899054

About (1R,2S,5S)-N-[cyano-[6-methoxy-5-(2-trimethylsilylethynyl)-2,7-naphthyridin-4-yl]methyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[cyano-[6-methoxy-5-(2-trimethylsilylethynyl)-2,7-naphthyridin-4-yl]methyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 175899054) has the molecular formula C31H37F3N6O5Si and a molecular weight of 658.75 g/mol. Its IUPAC name is (1R,2S,5S)-N-[cyano-[6-methoxy-5-(2-trimethylsilylethynyl)-2,7-naphthyridin-4-yl]methyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-[cyano-[6-methoxy-5-(2-trimethylsilylethynyl)-2,7-naphthyridin-4-yl]methyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 175899054
• Molecular Formula: C31H37F3N6O5Si
• Molecular Weight: 658.75 g/mol
• Exact Mass: 658.25
• IUPAC Name: (1R,2S,5S)-N-[cyano-[6-methoxy-5-(2-trimethylsilylethynyl)-2,7-naphthyridin-4-yl]methyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: COc1ncc2cncc(C(C#N)NC(=O)[C@@H]3[C@@H]4[C@H](CN3C(=O)[C@@H](NC(=O)C(F)(F)F)[C@@H](C)OC)C4(C)C)c2c1C#C[Si](C)(C)C
• InChI: InChI=1S/C31H37F3N6O5Si/c1-16(44-4)24(39-29(43)31(32,33)34)28(42)40-15-20-23(30(20,2)3)25(40)26(41)38-21(11-35)19-14-36-12-17-13-37-27(45-5)18(22(17)19)9-10-46(6,7)8/h12-14,16,20-21,23-25H,15H2,1-8H3,(H,38,41)(H,39,43)/t16-,20+,21?,23+,24+,25+/m1/s1
• InChIKey: LNBLNGORRZKORY-GTCYHFGESA-N
• XLogP: 3.11
• TPSA: 146.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.75
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[cyano-[6-methoxy-5-(2-trimethylsilylethynyl)-2,7-naphthyridin-4-yl]methyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-[cyano-[6-methoxy-5-(2-trimethylsilylethynyl)-2,7-naphthyridin-4-yl]methyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 175899054) is (1R,2S,5S)-N-[cyano-[6-methoxy-5-(2-trimethylsilylethynyl)-2,7-naphthyridin-4-yl]methyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-[cyano-[6-methoxy-5-(2-trimethylsilylethynyl)-2,7-naphthyridin-4-yl]methyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-[cyano-[6-methoxy-5-(2-trimethylsilylethynyl)-2,7-naphthyridin-4-yl]methyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is COc1ncc2cncc(C(C#N)NC(=O)[C@@H]3[C@@H]4[C@H](CN3C(=O)[C@@H](NC(=O)C(F)(F)F)[C@@H](C)OC)C4(C)C)c2c1C#C[Si](C)(C)C.

What is the InChIKey of (1R,2S,5S)-N-[cyano-[6-methoxy-5-(2-trimethylsilylethynyl)-2,7-naphthyridin-4-yl]methyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is LNBLNGORRZKORY-GTCYHFGESA-N. The full InChI is InChI=1S/C31H37F3N6O5Si/c1-16(44-4)24(39-29(43)31(32,33)34)28(42)40-15-20-23(30(20,2)3)25(40)26(41)38-21(11-35)19-14-36-12-17-13-37-27(45-5)18(22(17)19)9-10-46(6,7)8/h12-14,16,20-21,23-25H,15H2,1-8H3,(H,38,41)(H,39,43)/t16-,20+,21?,23+,24+,25+/m1/s1.

What are the key properties of (1R,2S,5S)-N-[cyano-[6-methoxy-5-(2-trimethylsilylethynyl)-2,7-naphthyridin-4-yl]methyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-[cyano-[6-methoxy-5-(2-trimethylsilylethynyl)-2,7-naphthyridin-4-yl]methyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 658.75 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[cyano-[6-methoxy-5-(2-trimethylsilylethynyl)-2,7-naphthyridin-4-yl]methyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 175899054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).