3-[4-(dimethylamino)piperidin-1-yl]sulfonyl-N-[6-(1,3-dimethylpyrazol-4-yl)isoquinolin-3-yl]-4-fluorobenzamide

C28H31FN6O3S — CID 170563337

About 3-[4-(dimethylamino)piperidin-1-yl]sulfonyl-N-[6-(1,3-dimethylpyrazol-4-yl)isoquinolin-3-yl]-4-fluorobenzamide

3-[4-(dimethylamino)piperidin-1-yl]sulfonyl-N-[6-(1,3-dimethylpyrazol-4-yl)isoquinolin-3-yl]-4-fluorobenzamide (PubChem CID 170563337) has the molecular formula C28H31FN6O3S and a molecular weight of 550.66 g/mol. Its IUPAC name is 3-[4-(dimethylamino)piperidin-1-yl]sulfonyl-N-[6-(1,3-dimethylpyrazol-4-yl)isoquinolin-3-yl]-4-fluorobenzamide.

Molecular Properties

• Compound Name: 3-[4-(dimethylamino)piperidin-1-yl]sulfonyl-N-[6-(1,3-dimethylpyrazol-4-yl)isoquinolin-3-yl]-4-fluorobenzamide
• PubChem CID: 170563337
• Molecular Formula: C28H31FN6O3S
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.22
• IUPAC Name: 3-[4-(dimethylamino)piperidin-1-yl]sulfonyl-N-[6-(1,3-dimethylpyrazol-4-yl)isoquinolin-3-yl]-4-fluorobenzamide
• SMILES: Cc1nn(C)cc1-c1ccc2cnc(NC(=O)c3ccc(F)c(S(=O)(=O)N4CCC(N(C)C)CC4)c3)cc2c1
• InChI: InChI=1S/C28H31FN6O3S/c1-18-24(17-34(4)32-18)19-5-6-21-16-30-27(15-22(21)13-19)31-28(36)20-7-8-25(29)26(14-20)39(37,38)35-11-9-23(10-12-35)33(2)3/h5-8,13-17,23H,9-12H2,1-4H3,(H,30,31,36)
• InChIKey: YOHNEPQHIWSHTN-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 100.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)piperidin-1-yl]sulfonyl-N-[6-(1,3-dimethylpyrazol-4-yl)isoquinolin-3-yl]-4-fluorobenzamide?

The IUPAC name of 3-[4-(dimethylamino)piperidin-1-yl]sulfonyl-N-[6-(1,3-dimethylpyrazol-4-yl)isoquinolin-3-yl]-4-fluorobenzamide (CID 170563337) is 3-[4-(dimethylamino)piperidin-1-yl]sulfonyl-N-[6-(1,3-dimethylpyrazol-4-yl)isoquinolin-3-yl]-4-fluorobenzamide.

What is the SMILES notation for 3-[4-(dimethylamino)piperidin-1-yl]sulfonyl-N-[6-(1,3-dimethylpyrazol-4-yl)isoquinolin-3-yl]-4-fluorobenzamide?

The canonical SMILES for 3-[4-(dimethylamino)piperidin-1-yl]sulfonyl-N-[6-(1,3-dimethylpyrazol-4-yl)isoquinolin-3-yl]-4-fluorobenzamide is Cc1nn(C)cc1-c1ccc2cnc(NC(=O)c3ccc(F)c(S(=O)(=O)N4CCC(N(C)C)CC4)c3)cc2c1.

What is the InChIKey of 3-[4-(dimethylamino)piperidin-1-yl]sulfonyl-N-[6-(1,3-dimethylpyrazol-4-yl)isoquinolin-3-yl]-4-fluorobenzamide?

The InChIKey is YOHNEPQHIWSHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O3S/c1-18-24(17-34(4)32-18)19-5-6-21-16-30-27(15-22(21)13-19)31-28(36)20-7-8-25(29)26(14-20)39(37,38)35-11-9-23(10-12-35)33(2)3/h5-8,13-17,23H,9-12H2,1-4H3,(H,30,31,36).

What are the key properties of 3-[4-(dimethylamino)piperidin-1-yl]sulfonyl-N-[6-(1,3-dimethylpyrazol-4-yl)isoquinolin-3-yl]-4-fluorobenzamide?

3-[4-(dimethylamino)piperidin-1-yl]sulfonyl-N-[6-(1,3-dimethylpyrazol-4-yl)isoquinolin-3-yl]-4-fluorobenzamide has a molecular weight of 550.66 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(dimethylamino)piperidin-1-yl]sulfonyl-N-[6-(1,3-dimethylpyrazol-4-yl)isoquinolin-3-yl]-4-fluorobenzamide is sourced from PubChem (CID 170563337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).