N-[cyano-(5-methoxyisoquinolin-4-yl)methyl]-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-phenylpyrrolidine-2-carboxamide

C31H32F3N5O4 — CID 171608745

About N-[cyano-(5-methoxyisoquinolin-4-yl)methyl]-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-phenylpyrrolidine-2-carboxamide

N-[cyano-(5-methoxyisoquinolin-4-yl)methyl]-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-phenylpyrrolidine-2-carboxamide (PubChem CID 171608745) has the molecular formula C31H32F3N5O4 and a molecular weight of 595.62 g/mol. Its IUPAC name is N-[cyano-(5-methoxyisoquinolin-4-yl)methyl]-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-phenylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[cyano-(5-methoxyisoquinolin-4-yl)methyl]-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-phenylpyrrolidine-2-carboxamide
• PubChem CID: 171608745
• Molecular Formula: C31H32F3N5O4
• Molecular Weight: 595.62 g/mol
• Exact Mass: 595.24
• IUPAC Name: N-[cyano-(5-methoxyisoquinolin-4-yl)methyl]-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-phenylpyrrolidine-2-carboxamide
• SMILES: COc1cccc2cncc(C(C#N)NC(=O)C3C(c4ccccc4)CCN3C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C)c12
• InChI: InChI=1S/C31H32F3N5O4/c1-30(2,3)26(38-29(42)31(32,33)34)28(41)39-14-13-20(18-9-6-5-7-10-18)25(39)27(40)37-22(15-35)21-17-36-16-19-11-8-12-23(43-4)24(19)21/h5-12,16-17,20,22,25-26H,13-14H2,1-4H3,(H,37,40)(H,38,42)
• InChIKey: UASLGICSOZGQTR-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 124.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.62
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[cyano-(5-methoxyisoquinolin-4-yl)methyl]-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-phenylpyrrolidine-2-carboxamide?

The IUPAC name of N-[cyano-(5-methoxyisoquinolin-4-yl)methyl]-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-phenylpyrrolidine-2-carboxamide (CID 171608745) is N-[cyano-(5-methoxyisoquinolin-4-yl)methyl]-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-phenylpyrrolidine-2-carboxamide.

What is the SMILES notation for N-[cyano-(5-methoxyisoquinolin-4-yl)methyl]-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-phenylpyrrolidine-2-carboxamide?

The canonical SMILES for N-[cyano-(5-methoxyisoquinolin-4-yl)methyl]-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-phenylpyrrolidine-2-carboxamide is COc1cccc2cncc(C(C#N)NC(=O)C3C(c4ccccc4)CCN3C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C)c12.

What is the InChIKey of N-[cyano-(5-methoxyisoquinolin-4-yl)methyl]-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-phenylpyrrolidine-2-carboxamide?

The InChIKey is UASLGICSOZGQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N5O4/c1-30(2,3)26(38-29(42)31(32,33)34)28(41)39-14-13-20(18-9-6-5-7-10-18)25(39)27(40)37-22(15-35)21-17-36-16-19-11-8-12-23(43-4)24(19)21/h5-12,16-17,20,22,25-26H,13-14H2,1-4H3,(H,37,40)(H,38,42).

What are the key properties of N-[cyano-(5-methoxyisoquinolin-4-yl)methyl]-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-phenylpyrrolidine-2-carboxamide?

N-[cyano-(5-methoxyisoquinolin-4-yl)methyl]-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-phenylpyrrolidine-2-carboxamide has a molecular weight of 595.62 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[cyano-(5-methoxyisoquinolin-4-yl)methyl]-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 171608745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).