N-(1-cyano-1-pyridin-3-ylethyl)-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C24H30F3N5O3 — CID 167521414

About N-(1-cyano-1-pyridin-3-ylethyl)-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

N-(1-cyano-1-pyridin-3-ylethyl)-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167521414) has the molecular formula C24H30F3N5O3 and a molecular weight of 493.53 g/mol. Its IUPAC name is N-(1-cyano-1-pyridin-3-ylethyl)-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: N-(1-cyano-1-pyridin-3-ylethyl)-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 167521414
• Molecular Formula: C24H30F3N5O3
• Molecular Weight: 493.53 g/mol
• Exact Mass: 493.23
• IUPAC Name: N-(1-cyano-1-pyridin-3-ylethyl)-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#N)(NC(=O)C1C2C(CN1C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C)C2(C)C)c1cccnc1
• InChI: InChI=1S/C24H30F3N5O3/c1-21(2,3)17(30-20(35)24(25,26)27)19(34)32-11-14-15(22(14,4)5)16(32)18(33)31-23(6,12-28)13-8-7-9-29-10-13/h7-10,14-17H,11H2,1-6H3,(H,30,35)(H,31,33)
• InChIKey: QNVNDFRFJYPHDC-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 115.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.53
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(1-cyano-1-pyridin-3-ylethyl)-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 N-(1-cyano-1-pyridin-3-ylethyl)-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167521414) is N-(1-cyano-1-pyridin-3-ylethyl)-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 N-(1-cyano-1-pyridin-3-ylethyl)-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 N-(1-cyano-1-pyridin-3-ylethyl)-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#N)(NC(=O)C1C2C(CN1C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C)C2(C)C)c1cccnc1.

What is the InChIKey of N-(1-cyano-1-pyridin-3-ylethyl)-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 QNVNDFRFJYPHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N5O3/c1-21(2,3)17(30-20(35)24(25,26)27)19(34)32-11-14-15(22(14,4)5)16(32)18(33)31-23(6,12-28)13-8-7-9-29-10-13/h7-10,14-17H,11H2,1-6H3,(H,30,35)(H,31,33).

What are the key properties of N-(1-cyano-1-pyridin-3-ylethyl)-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

N-(1-cyano-1-pyridin-3-ylethyl)-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 493.53 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyano-1-pyridin-3-ylethyl)-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 167521414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).