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

C31H40F2N4O2 — CID 167666402

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

(2S)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propanamide;methane (PubChem CID 167666402) has the molecular formula C31H40F2N4O2 and a molecular weight of 538.68 g/mol. Its IUPAC name is (2S)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propanamide;methane.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propanamide;methane
• PubChem CID: 167666402
• Molecular Formula: C31H40F2N4O2
• Molecular Weight: 538.68 g/mol
• Exact Mass: 538.31
• IUPAC Name: (2S)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propanamide;methane
• SMILES: C.C[C@@H]1CCC[C@H](C)N1[C@@H](C)C(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)CCc1ccc2c(N)nccc2c1
• InChI: InChI=1S/C30H36F2N4O2.CH4/c1-18-5-4-6-19(2)36(18)20(3)30(38)35-27(17-22-8-11-25(31)26(32)16-22)28(37)12-9-21-7-10-24-23(15-21)13-14-34-29(24)33;/h7-8,10-11,13-16,18-20,27H,4-6,9,12,17H2,1-3H3,(H2,33,34)(H,35,38);1H4/t18-,19+,20-,27-;/m0./s1
• InChIKey: SSBNOQLLKOKQMG-JOWLBTIGSA-N
• XLogP: 5.61
• TPSA: 88.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.68
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propanamide;methane (CID 167666402) is (2S)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propanamide;methane.

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

The canonical SMILES for (2S)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propanamide;methane is C.C[C@@H]1CCC[C@H](C)N1[C@@H](C)C(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)CCc1ccc2c(N)nccc2c1.

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

The InChIKey is SSBNOQLLKOKQMG-JOWLBTIGSA-N. The full InChI is InChI=1S/C30H36F2N4O2.CH4/c1-18-5-4-6-19(2)36(18)20(3)30(38)35-27(17-22-8-11-25(31)26(32)16-22)28(37)12-9-21-7-10-24-23(15-21)13-14-34-29(24)33;/h7-8,10-11,13-16,18-20,27H,4-6,9,12,17H2,1-3H3,(H2,33,34)(H,35,38);1H4/t18-,19+,20-,27-;/m0./s1.

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

(2S)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propanamide;methane has a molecular weight of 538.68 g/mol, XLogP of 5.61, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propanamide;methane is sourced from PubChem (CID 167666402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).