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

C34H41F3N6O5Si — CID 175899340

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

(1R,2S,5S)-N-[cyano-[6-methoxy-5-(2-trimethylsilylethynyl)-2,7-naphthyridin-4-yl]methyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 175899340) has the molecular formula C34H41F3N6O5Si and a molecular weight of 698.82 g/mol. Its IUPAC name is (1R,2S,5S)-N-[cyano-[6-methoxy-5-(2-trimethylsilylethynyl)-2,7-naphthyridin-4-yl]methyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-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]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 175899340
• Molecular Formula: C34H41F3N6O5Si
• Molecular Weight: 698.82 g/mol
• Exact Mass: 698.29
• IUPAC Name: (1R,2S,5S)-N-[cyano-[6-methoxy-5-(2-trimethylsilylethynyl)-2,7-naphthyridin-4-yl]methyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-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)OC3(C)CC3)C4(C)C)c2c1C#C[Si](C)(C)C
• InChI: InChI=1S/C34H41F3N6O5Si/c1-18(48-33(4)10-11-33)26(42-31(46)34(35,36)37)30(45)43-17-22-25(32(22,2)3)27(43)28(44)41-23(13-38)21-16-39-14-19-15-40-29(47-5)20(24(19)21)9-12-49(6,7)8/h14-16,18,22-23,25-27H,10-11,17H2,1-8H3,(H,41,44)(H,42,46)/t18-,22+,23?,25+,26+,27+/m1/s1
• InChIKey: GRLOPRYXRMSBPQ-RZXZYDPOSA-N
• XLogP: 4.04
• TPSA: 146.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.82
LogP ≤ 5	4.04
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]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-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]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 175899340) is (1R,2S,5S)-N-[cyano-[6-methoxy-5-(2-trimethylsilylethynyl)-2,7-naphthyridin-4-yl]methyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-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]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-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]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-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)OC3(C)CC3)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]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is GRLOPRYXRMSBPQ-RZXZYDPOSA-N. The full InChI is InChI=1S/C34H41F3N6O5Si/c1-18(48-33(4)10-11-33)26(42-31(46)34(35,36)37)30(45)43-17-22-25(32(22,2)3)27(43)28(44)41-23(13-38)21-16-39-14-19-15-40-29(47-5)20(24(19)21)9-12-49(6,7)8/h14-16,18,22-23,25-27H,10-11,17H2,1-8H3,(H,41,44)(H,42,46)/t18-,22+,23?,25+,26+,27+/m1/s1.

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

(1R,2S,5S)-N-[cyano-[6-methoxy-5-(2-trimethylsilylethynyl)-2,7-naphthyridin-4-yl]methyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 698.82 g/mol, XLogP of 4.04, 9 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]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 175899340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).