N-[cyano(isoquinolin-4-yl)methyl]-4-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide

C29H31F4N5O3 — CID 171608772

About N-[cyano(isoquinolin-4-yl)methyl]-4-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide

N-[cyano(isoquinolin-4-yl)methyl]-4-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide (PubChem CID 171608772) has the molecular formula C29H31F4N5O3 and a molecular weight of 573.59 g/mol. Its IUPAC name is N-[cyano(isoquinolin-4-yl)methyl]-4-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide.

Molecular Properties

• Compound Name: N-[cyano(isoquinolin-4-yl)methyl]-4-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide
• PubChem CID: 171608772
• Molecular Formula: C29H31F4N5O3
• Molecular Weight: 573.59 g/mol
• Exact Mass: 573.24
• IUPAC Name: N-[cyano(isoquinolin-4-yl)methyl]-4-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide
• SMILES: CC(C)(C)C(NC(=O)C(F)(F)F)C(=O)N1CC2C3CC(F)C(C3)C2C1C(=O)NC(C#N)c1cncc2ccccc12
• InChI: InChI=1S/C29H31F4N5O3/c1-28(2,3)24(37-27(41)29(31,32)33)26(40)38-13-19-15-8-17(20(30)9-15)22(19)23(38)25(39)36-21(10-34)18-12-35-11-14-6-4-5-7-16(14)18/h4-7,11-12,15,17,19-24H,8-9,13H2,1-3H3,(H,36,39)(H,37,41)
• InChIKey: XAIUOMUWDBOMQZ-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 115.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.59
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[cyano(isoquinolin-4-yl)methyl]-4-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide?

The IUPAC name of N-[cyano(isoquinolin-4-yl)methyl]-4-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide (CID 171608772) is N-[cyano(isoquinolin-4-yl)methyl]-4-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide.

What is the SMILES notation for N-[cyano(isoquinolin-4-yl)methyl]-4-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide?

The canonical SMILES for N-[cyano(isoquinolin-4-yl)methyl]-4-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide is CC(C)(C)C(NC(=O)C(F)(F)F)C(=O)N1CC2C3CC(F)C(C3)C2C1C(=O)NC(C#N)c1cncc2ccccc12.

What is the InChIKey of N-[cyano(isoquinolin-4-yl)methyl]-4-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide?

The InChIKey is XAIUOMUWDBOMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F4N5O3/c1-28(2,3)24(37-27(41)29(31,32)33)26(40)38-13-19-15-8-17(20(30)9-15)22(19)23(38)25(39)36-21(10-34)18-12-35-11-14-6-4-5-7-16(14)18/h4-7,11-12,15,17,19-24H,8-9,13H2,1-3H3,(H,36,39)(H,37,41).

What are the key properties of N-[cyano(isoquinolin-4-yl)methyl]-4-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide?

N-[cyano(isoquinolin-4-yl)methyl]-4-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide has a molecular weight of 573.59 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[cyano(isoquinolin-4-yl)methyl]-4-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide is sourced from PubChem (CID 171608772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).