(2S)-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-azatricyclo[3.1.1.01,5]heptane-2-carboxamide

C32H37F3N6O5Si — CID 167521701

About (2S)-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-azatricyclo[3.1.1.01,5]heptane-2-carboxamide

(2S)-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-azatricyclo[3.1.1.01,5]heptane-2-carboxamide (PubChem CID 167521701) has the molecular formula C32H37F3N6O5Si and a molecular weight of 670.77 g/mol. Its IUPAC name is (2S)-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-azatricyclo[3.1.1.01,5]heptane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-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-azatricyclo[3.1.1.01,5]heptane-2-carboxamide
• PubChem CID: 167521701
• Molecular Formula: C32H37F3N6O5Si
• Molecular Weight: 670.77 g/mol
• Exact Mass: 670.25
• IUPAC Name: (2S)-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-azatricyclo[3.1.1.01,5]heptane-2-carboxamide
• SMILES: COc1ncc2cncc(C(C#N)NC(=O)[C@H]3N(C(=O)[C@@H](NC(=O)C(F)(F)F)[C@@H](C)OC)CC45CC34C5(C)C)c2c1C#C[Si](C)(C)C
• InChI: InChI=1S/C32H37F3N6O5Si/c1-17(45-4)23(40-28(44)32(33,34)35)27(43)41-16-30-15-31(30,29(30,2)3)24(41)25(42)39-21(11-36)20-14-37-12-18-13-38-26(46-5)19(22(18)20)9-10-47(6,7)8/h12-14,17,21,23-24H,15-16H2,1-8H3,(H,39,42)(H,40,44)/t17-,21?,23+,24-,30?,31?/m1/s1
• InChIKey: UUZFQHCLJDYDJT-HZWIQBNOSA-N
• XLogP: 3.26
• TPSA: 146.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.77
LogP ≤ 5	3.26
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 (2S)-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-azatricyclo[3.1.1.01,5]heptane-2-carboxamide?

The IUPAC name of (2S)-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-azatricyclo[3.1.1.01,5]heptane-2-carboxamide (CID 167521701) is (2S)-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-azatricyclo[3.1.1.01,5]heptane-2-carboxamide.

What is the SMILES notation for (2S)-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-azatricyclo[3.1.1.01,5]heptane-2-carboxamide?

The canonical SMILES for (2S)-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-azatricyclo[3.1.1.01,5]heptane-2-carboxamide is COc1ncc2cncc(C(C#N)NC(=O)[C@H]3N(C(=O)[C@@H](NC(=O)C(F)(F)F)[C@@H](C)OC)CC45CC34C5(C)C)c2c1C#C[Si](C)(C)C.

What is the InChIKey of (2S)-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-azatricyclo[3.1.1.01,5]heptane-2-carboxamide?

The InChIKey is UUZFQHCLJDYDJT-HZWIQBNOSA-N. The full InChI is InChI=1S/C32H37F3N6O5Si/c1-17(45-4)23(40-28(44)32(33,34)35)27(43)41-16-30-15-31(30,29(30,2)3)24(41)25(42)39-21(11-36)20-14-37-12-18-13-38-26(46-5)19(22(18)20)9-10-47(6,7)8/h12-14,17,21,23-24H,15-16H2,1-8H3,(H,39,42)(H,40,44)/t17-,21?,23+,24-,30?,31?/m1/s1.

What are the key properties of (2S)-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-azatricyclo[3.1.1.01,5]heptane-2-carboxamide?

(2S)-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-azatricyclo[3.1.1.01,5]heptane-2-carboxamide has a molecular weight of 670.77 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-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-azatricyclo[3.1.1.01,5]heptane-2-carboxamide is sourced from PubChem (CID 167521701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).