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

C27H34N6O4S — CID 121250846

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

N-[(6-amino-2-pyridinyl)sulfonyl]-6-[2-(2-methylpropoxy)-4-pyridinyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (PubChem CID 121250846) has the molecular formula C27H34N6O4S and a molecular weight of 538.67 g/mol. Its IUPAC name is N-[(6-amino-2-pyridinyl)sulfonyl]-6-[2-(2-methylpropoxy)-4-pyridinyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(6-amino-2-pyridinyl)sulfonyl]-6-[2-(2-methylpropoxy)-4-pyridinyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
• PubChem CID: 121250846
• Molecular Formula: C27H34N6O4S
• Molecular Weight: 538.67 g/mol
• Exact Mass: 538.24
• IUPAC Name: N-[(6-amino-2-pyridinyl)sulfonyl]-6-[2-(2-methylpropoxy)-4-pyridinyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
• SMILES: CC(C)COc1cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(N3CC(C)CC3(C)C)n2)ccn1
• InChI: InChI=1S/C27H34N6O4S/c1-17(2)16-37-23-13-19(11-12-29-23)21-10-9-20(25(30-21)33-15-18(3)14-27(33,4)5)26(34)32-38(35,36)24-8-6-7-22(28)31-24/h6-13,17-18H,14-16H2,1-5H3,(H2,28,31)(H,32,34)
• InChIKey: MRKLGIOXKYEPES-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 140.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.67
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-6-[2-(2-methylpropoxy)-4-pyridinyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (CID 121250846) is N-[(6-amino-2-pyridinyl)sulfonyl]-6-[2-(2-methylpropoxy)-4-pyridinyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.

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

The canonical SMILES for N-[(6-amino-2-pyridinyl)sulfonyl]-6-[2-(2-methylpropoxy)-4-pyridinyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is CC(C)COc1cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(N3CC(C)CC3(C)C)n2)ccn1.

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

The InChIKey is MRKLGIOXKYEPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O4S/c1-17(2)16-37-23-13-19(11-12-29-23)21-10-9-20(25(30-21)33-15-18(3)14-27(33,4)5)26(34)32-38(35,36)24-8-6-7-22(28)31-24/h6-13,17-18H,14-16H2,1-5H3,(H2,28,31)(H,32,34).

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

N-[(6-amino-2-pyridinyl)sulfonyl]-6-[2-(2-methylpropoxy)-4-pyridinyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide has a molecular weight of 538.67 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-amino-2-pyridinyl)sulfonyl]-6-[2-(2-methylpropoxy)-4-pyridinyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 121250846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).