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

C26H27FN6O3S — CID 170563323

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

4-fluoro-3-[4-(methylamino)piperidin-1-yl]sulfonyl-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]benzamide (PubChem CID 170563323) has the molecular formula C26H27FN6O3S and a molecular weight of 522.61 g/mol. Its IUPAC name is 4-fluoro-3-[4-(methylamino)piperidin-1-yl]sulfonyl-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-3-[4-(methylamino)piperidin-1-yl]sulfonyl-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]benzamide
• PubChem CID: 170563323
• Molecular Formula: C26H27FN6O3S
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.18
• IUPAC Name: 4-fluoro-3-[4-(methylamino)piperidin-1-yl]sulfonyl-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]benzamide
• SMILES: CNC1CCN(S(=O)(=O)c2cc(C(=O)Nc3cc4cc(-c5cnn(C)c5)ccc4cn3)ccc2F)CC1
• InChI: InChI=1S/C26H27FN6O3S/c1-28-22-7-9-33(10-8-22)37(35,36)24-12-18(5-6-23(24)27)26(34)31-25-13-20-11-17(3-4-19(20)14-29-25)21-15-30-32(2)16-21/h3-6,11-16,22,28H,7-10H2,1-2H3,(H,29,31,34)
• InChIKey: MPIXZJSCQFWPHK-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 109.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-fluoro-3-[4-(methylamino)piperidin-1-yl]sulfonyl-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]benzamide (CID 170563323) is 4-fluoro-3-[4-(methylamino)piperidin-1-yl]sulfonyl-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]benzamide.

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

The canonical SMILES for 4-fluoro-3-[4-(methylamino)piperidin-1-yl]sulfonyl-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]benzamide is CNC1CCN(S(=O)(=O)c2cc(C(=O)Nc3cc4cc(-c5cnn(C)c5)ccc4cn3)ccc2F)CC1.

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

The InChIKey is MPIXZJSCQFWPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O3S/c1-28-22-7-9-33(10-8-22)37(35,36)24-12-18(5-6-23(24)27)26(34)31-25-13-20-11-17(3-4-19(20)14-29-25)21-15-30-32(2)16-21/h3-6,11-16,22,28H,7-10H2,1-2H3,(H,29,31,34).

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

4-fluoro-3-[4-(methylamino)piperidin-1-yl]sulfonyl-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]benzamide has a molecular weight of 522.61 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-3-[4-(methylamino)piperidin-1-yl]sulfonyl-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]benzamide is sourced from PubChem (CID 170563323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).