6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(pyrrolidin-3-ylsulfamoyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

C27H38FN5O4S — CID 139459052

About 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(pyrrolidin-3-ylsulfamoyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(pyrrolidin-3-ylsulfamoyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 139459052) has the molecular formula C27H38FN5O4S and a molecular weight of 547.70 g/mol. Its IUPAC name is 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(pyrrolidin-3-ylsulfamoyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(pyrrolidin-3-ylsulfamoyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 139459052
• Molecular Formula: C27H38FN5O4S
• Molecular Weight: 547.70 g/mol
• Exact Mass: 547.26
• IUPAC Name: 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(pyrrolidin-3-ylsulfamoyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
• SMILES: CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)NC3CCNC3)c(N3C[C@@H](C)CC3(C)C)n2)c1
• InChI: InChI=1S/C27H38FN5O4S/c1-17(2)16-37-22-11-19(10-20(28)12-22)24-7-6-23(25(30-24)33-15-18(3)13-27(33,4)5)26(34)32-38(35,36)31-21-8-9-29-14-21/h6-7,10-12,17-18,21,29,31H,8-9,13-16H2,1-5H3,(H,32,34)/t18-,21?/m0/s1
• InChIKey: ZERAJSGFVWAKDH-YMXDCFFPSA-N
• XLogP: 3.47
• TPSA: 112.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.70
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(pyrrolidin-3-ylsulfamoyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?

The IUPAC name of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(pyrrolidin-3-ylsulfamoyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (CID 139459052) is 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(pyrrolidin-3-ylsulfamoyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(pyrrolidin-3-ylsulfamoyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(pyrrolidin-3-ylsulfamoyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)NC3CCNC3)c(N3C[C@@H](C)CC3(C)C)n2)c1.

What is the InChIKey of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(pyrrolidin-3-ylsulfamoyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?

The InChIKey is ZERAJSGFVWAKDH-YMXDCFFPSA-N. The full InChI is InChI=1S/C27H38FN5O4S/c1-17(2)16-37-22-11-19(10-20(28)12-22)24-7-6-23(25(30-24)33-15-18(3)13-27(33,4)5)26(34)32-38(35,36)31-21-8-9-29-14-21/h6-7,10-12,17-18,21,29,31H,8-9,13-16H2,1-5H3,(H,32,34)/t18-,21?/m0/s1.

What are the key properties of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(pyrrolidin-3-ylsulfamoyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?

6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(pyrrolidin-3-ylsulfamoyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 547.70 g/mol, XLogP of 3.47, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(pyrrolidin-3-ylsulfamoyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 139459052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).