3-[4-(dimethylamino)piperidin-1-yl]sulfonyl-4-fluoro-N-[6-(5-methoxy-1-methylpyrazol-4-yl)isoquinolin-3-yl]benzamide

C28H31FN6O4S — CID 170563329

About 3-[4-(dimethylamino)piperidin-1-yl]sulfonyl-4-fluoro-N-[6-(5-methoxy-1-methylpyrazol-4-yl)isoquinolin-3-yl]benzamide

3-[4-(dimethylamino)piperidin-1-yl]sulfonyl-4-fluoro-N-[6-(5-methoxy-1-methylpyrazol-4-yl)isoquinolin-3-yl]benzamide (PubChem CID 170563329) has the molecular formula C28H31FN6O4S and a molecular weight of 566.66 g/mol. Its IUPAC name is 3-[4-(dimethylamino)piperidin-1-yl]sulfonyl-4-fluoro-N-[6-(5-methoxy-1-methylpyrazol-4-yl)isoquinolin-3-yl]benzamide.

Molecular Properties

• Compound Name: 3-[4-(dimethylamino)piperidin-1-yl]sulfonyl-4-fluoro-N-[6-(5-methoxy-1-methylpyrazol-4-yl)isoquinolin-3-yl]benzamide
• PubChem CID: 170563329
• Molecular Formula: C28H31FN6O4S
• Molecular Weight: 566.66 g/mol
• Exact Mass: 566.21
• IUPAC Name: 3-[4-(dimethylamino)piperidin-1-yl]sulfonyl-4-fluoro-N-[6-(5-methoxy-1-methylpyrazol-4-yl)isoquinolin-3-yl]benzamide
• SMILES: COc1c(-c2ccc3cnc(NC(=O)c4ccc(F)c(S(=O)(=O)N5CCC(N(C)C)CC5)c4)cc3c2)cnn1C
• InChI: InChI=1S/C28H31FN6O4S/c1-33(2)22-9-11-35(12-10-22)40(37,38)25-14-19(7-8-24(25)29)27(36)32-26-15-21-13-18(5-6-20(21)16-30-26)23-17-31-34(3)28(23)39-4/h5-8,13-17,22H,9-12H2,1-4H3,(H,30,32,36)
• InChIKey: IJGMDNDKQMOBMU-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 109.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.66
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)piperidin-1-yl]sulfonyl-4-fluoro-N-[6-(5-methoxy-1-methylpyrazol-4-yl)isoquinolin-3-yl]benzamide?

The IUPAC name of 3-[4-(dimethylamino)piperidin-1-yl]sulfonyl-4-fluoro-N-[6-(5-methoxy-1-methylpyrazol-4-yl)isoquinolin-3-yl]benzamide (CID 170563329) is 3-[4-(dimethylamino)piperidin-1-yl]sulfonyl-4-fluoro-N-[6-(5-methoxy-1-methylpyrazol-4-yl)isoquinolin-3-yl]benzamide.

What is the SMILES notation for 3-[4-(dimethylamino)piperidin-1-yl]sulfonyl-4-fluoro-N-[6-(5-methoxy-1-methylpyrazol-4-yl)isoquinolin-3-yl]benzamide?

The canonical SMILES for 3-[4-(dimethylamino)piperidin-1-yl]sulfonyl-4-fluoro-N-[6-(5-methoxy-1-methylpyrazol-4-yl)isoquinolin-3-yl]benzamide is COc1c(-c2ccc3cnc(NC(=O)c4ccc(F)c(S(=O)(=O)N5CCC(N(C)C)CC5)c4)cc3c2)cnn1C.

What is the InChIKey of 3-[4-(dimethylamino)piperidin-1-yl]sulfonyl-4-fluoro-N-[6-(5-methoxy-1-methylpyrazol-4-yl)isoquinolin-3-yl]benzamide?

The InChIKey is IJGMDNDKQMOBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O4S/c1-33(2)22-9-11-35(12-10-22)40(37,38)25-14-19(7-8-24(25)29)27(36)32-26-15-21-13-18(5-6-20(21)16-30-26)23-17-31-34(3)28(23)39-4/h5-8,13-17,22H,9-12H2,1-4H3,(H,30,32,36).

What are the key properties of 3-[4-(dimethylamino)piperidin-1-yl]sulfonyl-4-fluoro-N-[6-(5-methoxy-1-methylpyrazol-4-yl)isoquinolin-3-yl]benzamide?

3-[4-(dimethylamino)piperidin-1-yl]sulfonyl-4-fluoro-N-[6-(5-methoxy-1-methylpyrazol-4-yl)isoquinolin-3-yl]benzamide has a molecular weight of 566.66 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(dimethylamino)piperidin-1-yl]sulfonyl-4-fluoro-N-[6-(5-methoxy-1-methylpyrazol-4-yl)isoquinolin-3-yl]benzamide is sourced from PubChem (CID 170563329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).