(1R,2S,5S)-N-[1-cyano-2-[2-(oxomethylidene)-1,3-dihydropyrrolo[2,3-b]pyridin-3-yl]ethyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C27H31F3N6O4 — CID 176522517

About (1R,2S,5S)-N-[1-cyano-2-[2-(oxomethylidene)-1,3-dihydropyrrolo[2,3-b]pyridin-3-yl]ethyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[1-cyano-2-[2-(oxomethylidene)-1,3-dihydropyrrolo[2,3-b]pyridin-3-yl]ethyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 176522517) has the molecular formula C27H31F3N6O4 and a molecular weight of 560.58 g/mol. Its IUPAC name is (1R,2S,5S)-N-[1-cyano-2-[2-(oxomethylidene)-1,3-dihydropyrrolo[2,3-b]pyridin-3-yl]ethyl]-3-[3,3-dimethyl-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-2-[2-(oxomethylidene)-1,3-dihydropyrrolo[2,3-b]pyridin-3-yl]ethyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 176522517
• Molecular Formula: C27H31F3N6O4
• Molecular Weight: 560.58 g/mol
• Exact Mass: 560.24
• IUPAC Name: (1R,2S,5S)-N-[1-cyano-2-[2-(oxomethylidene)-1,3-dihydropyrrolo[2,3-b]pyridin-3-yl]ethyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC(C)(C)C(NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)CC1C(=C=O)Nc3ncccc31)C2(C)C
• InChI: InChI=1S/C27H31F3N6O4/c1-25(2,3)20(35-24(40)27(28,29)30)23(39)36-11-16-18(26(16,4)5)19(36)22(38)33-13(10-31)9-15-14-7-6-8-32-21(14)34-17(15)12-37/h6-8,13,15-16,18-20H,9,11H2,1-5H3,(H,32,34)(H,33,38)(H,35,40)/t13?,15?,16-,18-,19-,20?/m0/s1
• InChIKey: GHVVFFOCVLERCW-BQBUNCGUSA-N
• XLogP: 2.28
• TPSA: 144.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.58
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[1-cyano-2-[2-(oxomethylidene)-1,3-dihydropyrrolo[2,3-b]pyridin-3-yl]ethyl]-3-[3,3-dimethyl-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-2-[2-(oxomethylidene)-1,3-dihydropyrrolo[2,3-b]pyridin-3-yl]ethyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 176522517) is (1R,2S,5S)-N-[1-cyano-2-[2-(oxomethylidene)-1,3-dihydropyrrolo[2,3-b]pyridin-3-yl]ethyl]-3-[3,3-dimethyl-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-2-[2-(oxomethylidene)-1,3-dihydropyrrolo[2,3-b]pyridin-3-yl]ethyl]-3-[3,3-dimethyl-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-2-[2-(oxomethylidene)-1,3-dihydropyrrolo[2,3-b]pyridin-3-yl]ethyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)(C)C(NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)CC1C(=C=O)Nc3ncccc31)C2(C)C.

What is the InChIKey of (1R,2S,5S)-N-[1-cyano-2-[2-(oxomethylidene)-1,3-dihydropyrrolo[2,3-b]pyridin-3-yl]ethyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is GHVVFFOCVLERCW-BQBUNCGUSA-N. The full InChI is InChI=1S/C27H31F3N6O4/c1-25(2,3)20(35-24(40)27(28,29)30)23(39)36-11-16-18(26(16,4)5)19(36)22(38)33-13(10-31)9-15-14-7-6-8-32-21(14)34-17(15)12-37/h6-8,13,15-16,18-20H,9,11H2,1-5H3,(H,32,34)(H,33,38)(H,35,40)/t13?,15?,16-,18-,19-,20?/m0/s1.

What are the key properties of (1R,2S,5S)-N-[1-cyano-2-[2-(oxomethylidene)-1,3-dihydropyrrolo[2,3-b]pyridin-3-yl]ethyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-[1-cyano-2-[2-(oxomethylidene)-1,3-dihydropyrrolo[2,3-b]pyridin-3-yl]ethyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 560.58 g/mol, XLogP of 2.28, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[1-cyano-2-[2-(oxomethylidene)-1,3-dihydropyrrolo[2,3-b]pyridin-3-yl]ethyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 176522517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).