3-fluoro-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)benzamide

C30H35F2N3O4S — CID 148719753

About 3-fluoro-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)benzamide

3-fluoro-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)benzamide (PubChem CID 148719753) has the molecular formula C30H35F2N3O4S and a molecular weight of 571.69 g/mol. Its IUPAC name is 3-fluoro-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)benzamide.

Molecular Properties

• Compound Name: 3-fluoro-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)benzamide
• PubChem CID: 148719753
• Molecular Formula: C30H35F2N3O4S
• Molecular Weight: 571.69 g/mol
• Exact Mass: 571.23
• IUPAC Name: 3-fluoro-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)benzamide
• SMILES: Cc1cccc(S(=O)(=O)NC(=O)c2ccc(-c3cc(F)cc(OCC(C)C)c3)c(F)c2N2CC(C)CC2(C)C)n1
• InChI: InChI=1S/C30H35F2N3O4S/c1-18(2)17-39-23-13-21(12-22(31)14-23)24-10-11-25(28(27(24)32)35-16-19(3)15-30(35,5)6)29(36)34-40(37,38)26-9-7-8-20(4)33-26/h7-14,18-19H,15-17H2,1-6H3,(H,34,36)
• InChIKey: CLFUTSHUFLRQTP-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.69
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)benzamide?

The IUPAC name of 3-fluoro-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)benzamide (CID 148719753) is 3-fluoro-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)benzamide.

What is the SMILES notation for 3-fluoro-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)benzamide?

The canonical SMILES for 3-fluoro-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)benzamide is Cc1cccc(S(=O)(=O)NC(=O)c2ccc(-c3cc(F)cc(OCC(C)C)c3)c(F)c2N2CC(C)CC2(C)C)n1.

What is the InChIKey of 3-fluoro-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)benzamide?

The InChIKey is CLFUTSHUFLRQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2N3O4S/c1-18(2)17-39-23-13-21(12-22(31)14-23)24-10-11-25(28(27(24)32)35-16-19(3)15-30(35,5)6)29(36)34-40(37,38)26-9-7-8-20(4)33-26/h7-14,18-19H,15-17H2,1-6H3,(H,34,36).

What are the key properties of 3-fluoro-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)benzamide?

3-fluoro-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)benzamide has a molecular weight of 571.69 g/mol, XLogP of 6.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)benzamide is sourced from PubChem (CID 148719753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).