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

C29H34FN3O5S — CID 121253022

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

6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(4-hydroxyphenyl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 121253022) has the molecular formula C29H34FN3O5S and a molecular weight of 555.67 g/mol. Its IUPAC name is 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(4-hydroxyphenyl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(4-hydroxyphenyl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 121253022
• Molecular Formula: C29H34FN3O5S
• Molecular Weight: 555.67 g/mol
• Exact Mass: 555.22
• IUPAC Name: 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(4-hydroxyphenyl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
• SMILES: CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3ccc(O)cc3)c(N3C[C@@H](C)CC3(C)C)n2)c1
• InChI: InChI=1S/C29H34FN3O5S/c1-18(2)17-38-23-13-20(12-21(30)14-23)26-11-10-25(27(31-26)33-16-19(3)15-29(33,4)5)28(35)32-39(36,37)24-8-6-22(34)7-9-24/h6-14,18-19,34H,15-17H2,1-5H3,(H,32,35)/t19-/m0/s1
• InChIKey: XVORGCONNIFVOM-IBGZPJMESA-N
• XLogP: 5.37
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.67
LogP ≤ 5	5.37
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-(4-hydroxyphenyl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?

The IUPAC name of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(4-hydroxyphenyl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (CID 121253022) is 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(4-hydroxyphenyl)sulfonyl-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-(4-hydroxyphenyl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(4-hydroxyphenyl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3ccc(O)cc3)c(N3C[C@@H](C)CC3(C)C)n2)c1.

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

The InChIKey is XVORGCONNIFVOM-IBGZPJMESA-N. The full InChI is InChI=1S/C29H34FN3O5S/c1-18(2)17-38-23-13-20(12-21(30)14-23)26-11-10-25(27(31-26)33-16-19(3)15-29(33,4)5)28(35)32-39(36,37)24-8-6-22(34)7-9-24/h6-14,18-19,34H,15-17H2,1-5H3,(H,32,35)/t19-/m0/s1.

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

6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(4-hydroxyphenyl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 555.67 g/mol, XLogP of 5.37, 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-(4-hydroxyphenyl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 121253022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).