ethane;4-fluoro-N-[[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methylsulfamoyl]aniline

C28H38F2N4O2S2 — CID 162430527

About ethane;4-fluoro-N-[[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methylsulfamoyl]aniline

ethane;4-fluoro-N-[[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methylsulfamoyl]aniline (PubChem CID 162430527) has the molecular formula C28H38F2N4O2S2 and a molecular weight of 564.77 g/mol. Its IUPAC name is ethane;4-fluoro-N-[[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methylsulfamoyl]aniline.

Molecular Properties

• Compound Name: ethane;4-fluoro-N-[[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methylsulfamoyl]aniline
• PubChem CID: 162430527
• Molecular Formula: C28H38F2N4O2S2
• Molecular Weight: 564.77 g/mol
• Exact Mass: 564.24
• IUPAC Name: ethane;4-fluoro-N-[[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methylsulfamoyl]aniline
• SMILES: CC.Cc1ccc(C(C)(C)N2CCC(CCc3ccc(F)s3)(CNS(=O)(=O)Nc3ccc(F)cc3)C2)cn1
• InChI: InChI=1S/C26H32F2N4O2S2.C2H6/c1-19-4-5-20(16-29-19)25(2,3)32-15-14-26(18-32,13-12-23-10-11-24(28)35-23)17-30-36(33,34)31-22-8-6-21(27)7-9-22;1-2/h4-11,16,30-31H,12-15,17-18H2,1-3H3;1-2H3
• InChIKey: XUUKTEKMWDFSRH-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.77
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethane;4-fluoro-N-[[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methylsulfamoyl]aniline?

The IUPAC name of ethane;4-fluoro-N-[[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methylsulfamoyl]aniline (CID 162430527) is ethane;4-fluoro-N-[[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methylsulfamoyl]aniline.

What is the SMILES notation for ethane;4-fluoro-N-[[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methylsulfamoyl]aniline?

The canonical SMILES for ethane;4-fluoro-N-[[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methylsulfamoyl]aniline is CC.Cc1ccc(C(C)(C)N2CCC(CCc3ccc(F)s3)(CNS(=O)(=O)Nc3ccc(F)cc3)C2)cn1.

What is the InChIKey of ethane;4-fluoro-N-[[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methylsulfamoyl]aniline?

The InChIKey is XUUKTEKMWDFSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N4O2S2.C2H6/c1-19-4-5-20(16-29-19)25(2,3)32-15-14-26(18-32,13-12-23-10-11-24(28)35-23)17-30-36(33,34)31-22-8-6-21(27)7-9-22;1-2/h4-11,16,30-31H,12-15,17-18H2,1-3H3;1-2H3.

What are the key properties of ethane;4-fluoro-N-[[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methylsulfamoyl]aniline?

ethane;4-fluoro-N-[[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methylsulfamoyl]aniline has a molecular weight of 564.77 g/mol, XLogP of 6.26, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;4-fluoro-N-[[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methylsulfamoyl]aniline is sourced from PubChem (CID 162430527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).