[1-[[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carbonyl]sulfamoyl]-3-methylpiperidin-3-yl]carbamic acid

C30H42FN5O6S — CID 121250879

About [1-[[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carbonyl]sulfamoyl]-3-methylpiperidin-3-yl]carbamic acid

[1-[[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carbonyl]sulfamoyl]-3-methylpiperidin-3-yl]carbamic acid (PubChem CID 121250879) has the molecular formula C30H42FN5O6S and a molecular weight of 619.76 g/mol. Its IUPAC name is [1-[[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carbonyl]sulfamoyl]-3-methylpiperidin-3-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carbonyl]sulfamoyl]-3-methylpiperidin-3-yl]carbamic acid
• PubChem CID: 121250879
• Molecular Formula: C30H42FN5O6S
• Molecular Weight: 619.76 g/mol
• Exact Mass: 619.28
• IUPAC Name: [1-[[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carbonyl]sulfamoyl]-3-methylpiperidin-3-yl]carbamic acid
• SMILES: CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)N3CCCC(C)(NC(=O)O)C3)c(N3CC(C)CC3(C)C)n2)c1
• InChI: InChI=1S/C30H42FN5O6S/c1-19(2)17-42-23-13-21(12-22(31)14-23)25-9-8-24(26(32-25)36-16-20(3)15-29(36,4)5)27(37)34-43(40,41)35-11-7-10-30(6,18-35)33-28(38)39/h8-9,12-14,19-20,33H,7,10-11,15-18H2,1-6H3,(H,34,37)(H,38,39)
• InChIKey: GQOMISAEKGUTFU-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 141.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.76
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-[[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carbonyl]sulfamoyl]-3-methylpiperidin-3-yl]carbamic acid?

The IUPAC name of [1-[[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carbonyl]sulfamoyl]-3-methylpiperidin-3-yl]carbamic acid (CID 121250879) is [1-[[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carbonyl]sulfamoyl]-3-methylpiperidin-3-yl]carbamic acid.

What is the SMILES notation for [1-[[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carbonyl]sulfamoyl]-3-methylpiperidin-3-yl]carbamic acid?

The canonical SMILES for [1-[[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carbonyl]sulfamoyl]-3-methylpiperidin-3-yl]carbamic acid is CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)N3CCCC(C)(NC(=O)O)C3)c(N3CC(C)CC3(C)C)n2)c1.

What is the InChIKey of [1-[[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carbonyl]sulfamoyl]-3-methylpiperidin-3-yl]carbamic acid?

The InChIKey is GQOMISAEKGUTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42FN5O6S/c1-19(2)17-42-23-13-21(12-22(31)14-23)25-9-8-24(26(32-25)36-16-20(3)15-29(36,4)5)27(37)34-43(40,41)35-11-7-10-30(6,18-35)33-28(38)39/h8-9,12-14,19-20,33H,7,10-11,15-18H2,1-6H3,(H,34,37)(H,38,39).

What are the key properties of [1-[[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carbonyl]sulfamoyl]-3-methylpiperidin-3-yl]carbamic acid?

[1-[[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carbonyl]sulfamoyl]-3-methylpiperidin-3-yl]carbamic acid has a molecular weight of 619.76 g/mol, XLogP of 4.64, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carbonyl]sulfamoyl]-3-methylpiperidin-3-yl]carbamic acid is sourced from PubChem (CID 121250879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).