(1R,2S,5S)-N-[[3-chloro-1-[2-tri(propan-2-yl)silylethynyl]pyrrolo[3,2-c]pyridin-7-yl]-cyanomethyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C35H46ClF3N6O4Si — CID 175899220

About (1R,2S,5S)-N-[[3-chloro-1-[2-tri(propan-2-yl)silylethynyl]pyrrolo[3,2-c]pyridin-7-yl]-cyanomethyl]-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-[[3-chloro-1-[2-tri(propan-2-yl)silylethynyl]pyrrolo[3,2-c]pyridin-7-yl]-cyanomethyl]-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 175899220) has the molecular formula C35H46ClF3N6O4Si and a molecular weight of 735.32 g/mol. Its IUPAC name is (1R,2S,5S)-N-[[3-chloro-1-[2-tri(propan-2-yl)silylethynyl]pyrrolo[3,2-c]pyridin-7-yl]-cyanomethyl]-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-[[3-chloro-1-[2-tri(propan-2-yl)silylethynyl]pyrrolo[3,2-c]pyridin-7-yl]-cyanomethyl]-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: 175899220
• Molecular Formula: C35H46ClF3N6O4Si
• Molecular Weight: 735.32 g/mol
• Exact Mass: 734.30
• IUPAC Name: (1R,2S,5S)-N-[[3-chloro-1-[2-tri(propan-2-yl)silylethynyl]pyrrolo[3,2-c]pyridin-7-yl]-cyanomethyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CO[C@H](C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)c1cncc3c(Cl)cn(C#C[Si](C(C)C)(C(C)C)C(C)C)c13)C2(C)C
• InChI: InChI=1S/C35H46ClF3N6O4Si/c1-18(2)50(19(3)4,20(5)6)12-11-44-17-25(36)22-14-41-15-23(29(22)44)26(13-40)42-31(46)30-27-24(34(27,8)9)16-45(30)32(47)28(21(7)49-10)43-33(48)35(37,38)39/h14-15,17-21,24,26-28,30H,16H2,1-10H3,(H,42,46)(H,43,48)/t21-,24+,26?,27+,28+,30+/m1/s1
• InChIKey: ARYGOKGLMOQUGD-QZTFJZHISA-N
• XLogP: 5.96
• TPSA: 129.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.32
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[[3-chloro-1-[2-tri(propan-2-yl)silylethynyl]pyrrolo[3,2-c]pyridin-7-yl]-cyanomethyl]-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-[[3-chloro-1-[2-tri(propan-2-yl)silylethynyl]pyrrolo[3,2-c]pyridin-7-yl]-cyanomethyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 175899220) is (1R,2S,5S)-N-[[3-chloro-1-[2-tri(propan-2-yl)silylethynyl]pyrrolo[3,2-c]pyridin-7-yl]-cyanomethyl]-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-[[3-chloro-1-[2-tri(propan-2-yl)silylethynyl]pyrrolo[3,2-c]pyridin-7-yl]-cyanomethyl]-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-[[3-chloro-1-[2-tri(propan-2-yl)silylethynyl]pyrrolo[3,2-c]pyridin-7-yl]-cyanomethyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CO[C@H](C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)c1cncc3c(Cl)cn(C#C[Si](C(C)C)(C(C)C)C(C)C)c13)C2(C)C.

What is the InChIKey of (1R,2S,5S)-N-[[3-chloro-1-[2-tri(propan-2-yl)silylethynyl]pyrrolo[3,2-c]pyridin-7-yl]-cyanomethyl]-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 ARYGOKGLMOQUGD-QZTFJZHISA-N. The full InChI is InChI=1S/C35H46ClF3N6O4Si/c1-18(2)50(19(3)4,20(5)6)12-11-44-17-25(36)22-14-41-15-23(29(22)44)26(13-40)42-31(46)30-27-24(34(27,8)9)16-45(30)32(47)28(21(7)49-10)43-33(48)35(37,38)39/h14-15,17-21,24,26-28,30H,16H2,1-10H3,(H,42,46)(H,43,48)/t21-,24+,26?,27+,28+,30+/m1/s1.

What are the key properties of (1R,2S,5S)-N-[[3-chloro-1-[2-tri(propan-2-yl)silylethynyl]pyrrolo[3,2-c]pyridin-7-yl]-cyanomethyl]-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-[[3-chloro-1-[2-tri(propan-2-yl)silylethynyl]pyrrolo[3,2-c]pyridin-7-yl]-cyanomethyl]-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 735.32 g/mol, XLogP of 5.96, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[[3-chloro-1-[2-tri(propan-2-yl)silylethynyl]pyrrolo[3,2-c]pyridin-7-yl]-cyanomethyl]-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 175899220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).