N-[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;molecular hydrogen

C24H36F3N5O4 — CID 170632488

About N-[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;molecular hydrogen

N-[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;molecular hydrogen (PubChem CID 170632488) has the molecular formula C24H36F3N5O4 and a molecular weight of 515.58 g/mol. Its IUPAC name is N-[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: N-[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;molecular hydrogen
• PubChem CID: 170632488
• Molecular Formula: C24H36F3N5O4
• Molecular Weight: 515.58 g/mol
• Exact Mass: 515.27
• IUPAC Name: N-[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;molecular hydrogen
• SMILES: CC1(C)C2CN(C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C(C(=O)NC(C#N)Cc3ccc[nH]c3=O)C21.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C24H30F3N5O4.3H2/c1-22(2,3)17(31-21(36)24(25,26)27)20(35)32-11-14-15(23(14,4)5)16(32)19(34)30-13(10-28)9-12-7-6-8-29-18(12)33;;;/h6-8,13-17H,9,11H2,1-5H3,(H,29,33)(H,30,34)(H,31,36);3*1H/t13?,14?,15?,16?,17-;;;/m1.../s1
• InChIKey: DIORNKYRTZRBBN-VWSILFISSA-N
• XLogP: 2.24
• TPSA: 135.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.58
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;molecular hydrogen?

The IUPAC name of N-[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;molecular hydrogen (CID 170632488) is N-[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;molecular hydrogen.

What is the SMILES notation for N-[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;molecular hydrogen?

The canonical SMILES for N-[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;molecular hydrogen is CC1(C)C2CN(C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C(C(=O)NC(C#N)Cc3ccc[nH]c3=O)C21.[H][H].[H][H].[H][H].

What is the InChIKey of N-[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;molecular hydrogen?

The InChIKey is DIORNKYRTZRBBN-VWSILFISSA-N. The full InChI is InChI=1S/C24H30F3N5O4.3H2/c1-22(2,3)17(31-21(36)24(25,26)27)20(35)32-11-14-15(23(14,4)5)16(32)19(34)30-13(10-28)9-12-7-6-8-29-18(12)33;;;/h6-8,13-17H,9,11H2,1-5H3,(H,29,33)(H,30,34)(H,31,36);3*1H/t13?,14?,15?,16?,17-;;;/m1.../s1.

What are the key properties of N-[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;molecular hydrogen?

N-[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;molecular hydrogen has a molecular weight of 515.58 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;molecular hydrogen is sourced from PubChem (CID 170632488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).