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

C31H35F3N6O5 — CID 167523191

About (1R,2S,5S)-N-[1-cyano-4-(5-ethynyl-6-methoxy-2,7-naphthyridin-4-yl)butyl]-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-[1-cyano-4-(5-ethynyl-6-methoxy-2,7-naphthyridin-4-yl)butyl]-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 167523191) has the molecular formula C31H35F3N6O5 and a molecular weight of 628.65 g/mol. Its IUPAC name is (1R,2S,5S)-N-[1-cyano-4-(5-ethynyl-6-methoxy-2,7-naphthyridin-4-yl)butyl]-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-[1-cyano-4-(5-ethynyl-6-methoxy-2,7-naphthyridin-4-yl)butyl]-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: 167523191
• Molecular Formula: C31H35F3N6O5
• Molecular Weight: 628.65 g/mol
• Exact Mass: 628.26
• IUPAC Name: (1R,2S,5S)-N-[1-cyano-4-(5-ethynyl-6-methoxy-2,7-naphthyridin-4-yl)butyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C#Cc1c(OC)ncc2cncc(CCCC(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)c12
• InChI: InChI=1S/C31H35F3N6O5/c1-7-20-22-17(12-36-13-18(22)14-37-27(20)45-6)9-8-10-19(11-35)38-26(41)25-23-21(30(23,3)4)15-40(25)28(42)24(16(2)44-5)39-29(43)31(32,33)34/h1,12-14,16,19,21,23-25H,8-10,15H2,2-6H3,(H,38,41)(H,39,43)/t16-,19?,21+,23+,24+,25+/m1/s1
• InChIKey: LUHNQQNSDWTHMF-NTBQLKFWSA-N
• XLogP: 2.52
• TPSA: 146.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.65
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[1-cyano-4-(5-ethynyl-6-methoxy-2,7-naphthyridin-4-yl)butyl]-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-[1-cyano-4-(5-ethynyl-6-methoxy-2,7-naphthyridin-4-yl)butyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167523191) is (1R,2S,5S)-N-[1-cyano-4-(5-ethynyl-6-methoxy-2,7-naphthyridin-4-yl)butyl]-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-[1-cyano-4-(5-ethynyl-6-methoxy-2,7-naphthyridin-4-yl)butyl]-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-[1-cyano-4-(5-ethynyl-6-methoxy-2,7-naphthyridin-4-yl)butyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C#Cc1c(OC)ncc2cncc(CCCC(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)c12.

What is the InChIKey of (1R,2S,5S)-N-[1-cyano-4-(5-ethynyl-6-methoxy-2,7-naphthyridin-4-yl)butyl]-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 LUHNQQNSDWTHMF-NTBQLKFWSA-N. The full InChI is InChI=1S/C31H35F3N6O5/c1-7-20-22-17(12-36-13-18(22)14-37-27(20)45-6)9-8-10-19(11-35)38-26(41)25-23-21(30(23,3)4)15-40(25)28(42)24(16(2)44-5)39-29(43)31(32,33)34/h1,12-14,16,19,21,23-25H,8-10,15H2,2-6H3,(H,38,41)(H,39,43)/t16-,19?,21+,23+,24+,25+/m1/s1.

What are the key properties of (1R,2S,5S)-N-[1-cyano-4-(5-ethynyl-6-methoxy-2,7-naphthyridin-4-yl)butyl]-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-[1-cyano-4-(5-ethynyl-6-methoxy-2,7-naphthyridin-4-yl)butyl]-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 628.65 g/mol, XLogP of 2.52, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[1-cyano-4-(5-ethynyl-6-methoxy-2,7-naphthyridin-4-yl)butyl]-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 167523191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).