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

C28H39FN4O4S — CID 121252544

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

6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-piperidin-3-ylsulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 121252544) has the molecular formula C28H39FN4O4S and a molecular weight of 546.71 g/mol. Its IUPAC name is 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-piperidin-3-ylsulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-piperidin-3-ylsulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 121252544
• Molecular Formula: C28H39FN4O4S
• Molecular Weight: 546.71 g/mol
• Exact Mass: 546.27
• IUPAC Name: 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-piperidin-3-ylsulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
• SMILES: CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)C3CCCNC3)c(N3C[C@@H](C)CC3(C)C)n2)c1
• InChI: InChI=1S/C28H39FN4O4S/c1-18(2)17-37-22-12-20(11-21(29)13-22)25-9-8-24(26(31-25)33-16-19(3)14-28(33,4)5)27(34)32-38(35,36)23-7-6-10-30-15-23/h8-9,11-13,18-19,23,30H,6-7,10,14-17H2,1-5H3,(H,32,34)/t19-,23?/m0/s1
• InChIKey: SDGPQGUPOJUMSV-HSTJUUNISA-N
• XLogP: 4.36
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.71
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-piperidin-3-ylsulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (CID 121252544) is 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-piperidin-3-ylsulfonyl-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-piperidin-3-ylsulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-piperidin-3-ylsulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)C3CCCNC3)c(N3C[C@@H](C)CC3(C)C)n2)c1.

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

The InChIKey is SDGPQGUPOJUMSV-HSTJUUNISA-N. The full InChI is InChI=1S/C28H39FN4O4S/c1-18(2)17-37-22-12-20(11-21(29)13-22)25-9-8-24(26(31-25)33-16-19(3)14-28(33,4)5)27(34)32-38(35,36)23-7-6-10-30-15-23/h8-9,11-13,18-19,23,30H,6-7,10,14-17H2,1-5H3,(H,32,34)/t19-,23?/m0/s1.

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

6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-piperidin-3-ylsulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 546.71 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 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-piperidin-3-ylsulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 121252544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).