N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-(2,2-dimethylpyrrolidin-1-yl)acetamide;methane

C29H36F2N4O2 — CID 167566366

About N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-(2,2-dimethylpyrrolidin-1-yl)acetamide;methane

N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-(2,2-dimethylpyrrolidin-1-yl)acetamide;methane (PubChem CID 167566366) has the molecular formula C29H36F2N4O2 and a molecular weight of 510.63 g/mol. Its IUPAC name is N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-(2,2-dimethylpyrrolidin-1-yl)acetamide;methane.

Molecular Properties

• Compound Name: N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-(2,2-dimethylpyrrolidin-1-yl)acetamide;methane
• PubChem CID: 167566366
• Molecular Formula: C29H36F2N4O2
• Molecular Weight: 510.63 g/mol
• Exact Mass: 510.28
• IUPAC Name: N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-(2,2-dimethylpyrrolidin-1-yl)acetamide;methane
• SMILES: C.CC1(C)CCCN1CC(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)CCc1ccc2c(N)nccc2c1
• InChI: InChI=1S/C28H32F2N4O2.CH4/c1-28(2)11-3-13-34(28)17-26(36)33-24(16-19-5-8-22(29)23(30)15-19)25(35)9-6-18-4-7-21-20(14-18)10-12-32-27(21)31;/h4-5,7-8,10,12,14-15,24H,3,6,9,11,13,16-17H2,1-2H3,(H2,31,32)(H,33,36);1H4/t24-;/m0./s1
• InChIKey: FIKQBDPICXNKHG-JIDHJSLPSA-N
• XLogP: 4.83
• TPSA: 88.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.63
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-(2,2-dimethylpyrrolidin-1-yl)acetamide;methane?

The IUPAC name of N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-(2,2-dimethylpyrrolidin-1-yl)acetamide;methane (CID 167566366) is N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-(2,2-dimethylpyrrolidin-1-yl)acetamide;methane.

What is the SMILES notation for N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-(2,2-dimethylpyrrolidin-1-yl)acetamide;methane?

The canonical SMILES for N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-(2,2-dimethylpyrrolidin-1-yl)acetamide;methane is C.CC1(C)CCCN1CC(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)CCc1ccc2c(N)nccc2c1.

What is the InChIKey of N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-(2,2-dimethylpyrrolidin-1-yl)acetamide;methane?

The InChIKey is FIKQBDPICXNKHG-JIDHJSLPSA-N. The full InChI is InChI=1S/C28H32F2N4O2.CH4/c1-28(2)11-3-13-34(28)17-26(36)33-24(16-19-5-8-22(29)23(30)15-19)25(35)9-6-18-4-7-21-20(14-18)10-12-32-27(21)31;/h4-5,7-8,10,12,14-15,24H,3,6,9,11,13,16-17H2,1-2H3,(H2,31,32)(H,33,36);1H4/t24-;/m0./s1.

What are the key properties of N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-(2,2-dimethylpyrrolidin-1-yl)acetamide;methane?

N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-(2,2-dimethylpyrrolidin-1-yl)acetamide;methane has a molecular weight of 510.63 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-(2,2-dimethylpyrrolidin-1-yl)acetamide;methane is sourced from PubChem (CID 167566366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).