N-[cyano-(3-methoxyisoquinolin-4-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C28H32F3N5O4 — CID 171608645

About N-[cyano-(3-methoxyisoquinolin-4-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

N-[cyano-(3-methoxyisoquinolin-4-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 171608645) has the molecular formula C28H32F3N5O4 and a molecular weight of 559.59 g/mol. Its IUPAC name is N-[cyano-(3-methoxyisoquinolin-4-yl)methyl]-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-[cyano-(3-methoxyisoquinolin-4-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 171608645
• Molecular Formula: C28H32F3N5O4
• Molecular Weight: 559.59 g/mol
• Exact Mass: 559.24
• IUPAC Name: N-[cyano-(3-methoxyisoquinolin-4-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: COc1ncc2ccccc2c1C(C#N)NC(=O)C1C2C(CN1C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C28H32F3N5O4/c1-26(2,3)21(35-25(39)28(29,30)31)24(38)36-13-16-19(27(16,4)5)20(36)22(37)34-17(11-32)18-15-10-8-7-9-14(15)12-33-23(18)40-6/h7-10,12,16-17,19-21H,13H2,1-6H3,(H,34,37)(H,35,39)
• InChIKey: PXHIBWBDOITOJG-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 124.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.59
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[cyano-(3-methoxyisoquinolin-4-yl)methyl]-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-[cyano-(3-methoxyisoquinolin-4-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 171608645) is N-[cyano-(3-methoxyisoquinolin-4-yl)methyl]-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-[cyano-(3-methoxyisoquinolin-4-yl)methyl]-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-[cyano-(3-methoxyisoquinolin-4-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is COc1ncc2ccccc2c1C(C#N)NC(=O)C1C2C(CN1C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C)C2(C)C.

What is the InChIKey of N-[cyano-(3-methoxyisoquinolin-4-yl)methyl]-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 PXHIBWBDOITOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N5O4/c1-26(2,3)21(35-25(39)28(29,30)31)24(38)36-13-16-19(27(16,4)5)20(36)22(37)34-17(11-32)18-15-10-8-7-9-14(15)12-33-23(18)40-6/h7-10,12,16-17,19-21H,13H2,1-6H3,(H,34,37)(H,35,39).

What are the key properties of N-[cyano-(3-methoxyisoquinolin-4-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

N-[cyano-(3-methoxyisoquinolin-4-yl)methyl]-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 559.59 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[cyano-(3-methoxyisoquinolin-4-yl)methyl]-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 171608645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).