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

C25H28FN5O4S — CID 121252648

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

N-[(6-amino-2-pyridinyl)sulfonyl]-5-(3-fluoro-5-methoxyphenyl)-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (PubChem CID 121252648) has the molecular formula C25H28FN5O4S and a molecular weight of 513.60 g/mol. Its IUPAC name is N-[(6-amino-2-pyridinyl)sulfonyl]-5-(3-fluoro-5-methoxyphenyl)-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(6-amino-2-pyridinyl)sulfonyl]-5-(3-fluoro-5-methoxyphenyl)-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
• PubChem CID: 121252648
• Molecular Formula: C25H28FN5O4S
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.18
• IUPAC Name: N-[(6-amino-2-pyridinyl)sulfonyl]-5-(3-fluoro-5-methoxyphenyl)-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
• SMILES: COc1cc(F)cc(-c2cnc(N3CC(C)CC3(C)C)c(C(=O)NS(=O)(=O)c3cccc(N)n3)c2)c1
• InChI: InChI=1S/C25H28FN5O4S/c1-15-12-25(2,3)31(14-15)23-20(24(32)30-36(33,34)22-7-5-6-21(27)29-22)10-17(13-28-23)16-8-18(26)11-19(9-16)35-4/h5-11,13,15H,12,14H2,1-4H3,(H2,27,29)(H,30,32)
• InChIKey: ROSNULGFPRDATP-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 127.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-5-(3-fluoro-5-methoxyphenyl)-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (CID 121252648) is N-[(6-amino-2-pyridinyl)sulfonyl]-5-(3-fluoro-5-methoxyphenyl)-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.

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

The canonical SMILES for N-[(6-amino-2-pyridinyl)sulfonyl]-5-(3-fluoro-5-methoxyphenyl)-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is COc1cc(F)cc(-c2cnc(N3CC(C)CC3(C)C)c(C(=O)NS(=O)(=O)c3cccc(N)n3)c2)c1.

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

The InChIKey is ROSNULGFPRDATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O4S/c1-15-12-25(2,3)31(14-15)23-20(24(32)30-36(33,34)22-7-5-6-21(27)29-22)10-17(13-28-23)16-8-18(26)11-19(9-16)35-4/h5-11,13,15H,12,14H2,1-4H3,(H2,27,29)(H,30,32).

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

N-[(6-amino-2-pyridinyl)sulfonyl]-5-(3-fluoro-5-methoxyphenyl)-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide has a molecular weight of 513.60 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-amino-2-pyridinyl)sulfonyl]-5-(3-fluoro-5-methoxyphenyl)-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 121252648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).