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

C29H35FN4O5S — CID 121250560

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

6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methoxy-2-pyridinyl)sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (PubChem CID 121250560) has the molecular formula C29H35FN4O5S and a molecular weight of 570.69 g/mol. Its IUPAC name is 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methoxy-2-pyridinyl)sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methoxy-2-pyridinyl)sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
• PubChem CID: 121250560
• Molecular Formula: C29H35FN4O5S
• Molecular Weight: 570.69 g/mol
• Exact Mass: 570.23
• IUPAC Name: 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methoxy-2-pyridinyl)sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
• SMILES: COc1cccc(S(=O)(=O)NC(=O)c2ccc(-c3cc(F)cc(OCC(C)C)c3)nc2N2CC(C)CC2(C)C)n1
• InChI: InChI=1S/C29H35FN4O5S/c1-18(2)17-39-22-13-20(12-21(30)14-22)24-11-10-23(27(31-24)34-16-19(3)15-29(34,4)5)28(35)33-40(36,37)26-9-7-8-25(32-26)38-6/h7-14,18-19H,15-17H2,1-6H3,(H,33,35)
• InChIKey: OAPHHJSNOBNLJX-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 110.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.69
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methoxy-2-pyridinyl)sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (CID 121250560) is 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methoxy-2-pyridinyl)sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.

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

The canonical SMILES for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methoxy-2-pyridinyl)sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is COc1cccc(S(=O)(=O)NC(=O)c2ccc(-c3cc(F)cc(OCC(C)C)c3)nc2N2CC(C)CC2(C)C)n1.

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

The InChIKey is OAPHHJSNOBNLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN4O5S/c1-18(2)17-39-22-13-20(12-21(30)14-22)24-11-10-23(27(31-24)34-16-19(3)15-29(34,4)5)28(35)33-40(36,37)26-9-7-8-25(32-26)38-6/h7-14,18-19H,15-17H2,1-6H3,(H,33,35).

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

6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methoxy-2-pyridinyl)sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide has a molecular weight of 570.69 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methoxy-2-pyridinyl)sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 121250560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).