(1R,2S,5S)-N-[cyano-(5-ethynyl-6-methoxy-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

C28H29F3N6O5 — CID 167521281

About (1R,2S,5S)-N-[cyano-(5-ethynyl-6-methoxy-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-(5-ethynyl-6-methoxy-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 167521281) has the molecular formula C28H29F3N6O5 and a molecular weight of 586.57 g/mol. Its IUPAC name is (1R,2S,5S)-N-[cyano-(5-ethynyl-6-methoxy-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-(5-ethynyl-6-methoxy-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: 167521281
• Molecular Formula: C28H29F3N6O5
• Molecular Weight: 586.57 g/mol
• Exact Mass: 586.22
• IUPAC Name: (1R,2S,5S)-N-[cyano-(5-ethynyl-6-methoxy-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: C#Cc1c(OC)ncc2cncc(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)c12
• InChI: InChI=1S/C28H29F3N6O5/c1-7-15-19-14(10-34-24(15)42-6)9-33-11-16(19)18(8-32)35-23(38)22-20-17(27(20,3)4)12-37(22)25(39)21(13(2)41-5)36-26(40)28(29,30)31/h1,9-11,13,17-18,20-22H,12H2,2-6H3,(H,35,38)(H,36,40)/t13-,17+,18?,20+,21+,22+/m1/s1
• InChIKey: DIRGZYJYSSXEHR-QXBJTSAYSA-N
• XLogP: 1.87
• TPSA: 146.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.57
LogP ≤ 5	1.87
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-[cyano-(5-ethynyl-6-methoxy-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-(5-ethynyl-6-methoxy-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 167521281) is (1R,2S,5S)-N-[cyano-(5-ethynyl-6-methoxy-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-(5-ethynyl-6-methoxy-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-(5-ethynyl-6-methoxy-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 C#Cc1c(OC)ncc2cncc(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)c12.

What is the InChIKey of (1R,2S,5S)-N-[cyano-(5-ethynyl-6-methoxy-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 DIRGZYJYSSXEHR-QXBJTSAYSA-N. The full InChI is InChI=1S/C28H29F3N6O5/c1-7-15-19-14(10-34-24(15)42-6)9-33-11-16(19)18(8-32)35-23(38)22-20-17(27(20,3)4)12-37(22)25(39)21(13(2)41-5)36-26(40)28(29,30)31/h1,9-11,13,17-18,20-22H,12H2,2-6H3,(H,35,38)(H,36,40)/t13-,17+,18?,20+,21+,22+/m1/s1.

What are the key properties of (1R,2S,5S)-N-[cyano-(5-ethynyl-6-methoxy-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-(5-ethynyl-6-methoxy-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 586.57 g/mol, XLogP of 1.87, 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-(5-ethynyl-6-methoxy-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 167521281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).