N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-(5,5-dimethyl-3-oxocyclohexen-1-yl)-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide

C30H41N5O4S — CID 121250985

About N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-(5,5-dimethyl-3-oxocyclohexen-1-yl)-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide

N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-(5,5-dimethyl-3-oxocyclohexen-1-yl)-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (PubChem CID 121250985) has the molecular formula C30H41N5O4S and a molecular weight of 567.76 g/mol. Its IUPAC name is N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-(5,5-dimethyl-3-oxocyclohexen-1-yl)-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-(5,5-dimethyl-3-oxocyclohexen-1-yl)-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
• PubChem CID: 121250985
• Molecular Formula: C30H41N5O4S
• Molecular Weight: 567.76 g/mol
• Exact Mass: 567.29
• IUPAC Name: N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-(5,5-dimethyl-3-oxocyclohexen-1-yl)-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
• SMILES: CC1CN(c2nc(C(C)(C)C)c(C3=CC(=O)CC(C)(C)C3)cc2C(=O)NS(=O)(=O)c2cccc(N)n2)C(C)(C)C1
• InChI: InChI=1S/C30H41N5O4S/c1-18-14-30(7,8)35(17-18)26-22(27(37)34-40(38,39)24-11-9-10-23(31)32-24)13-21(25(33-26)28(2,3)4)19-12-20(36)16-29(5,6)15-19/h9-13,18H,14-17H2,1-8H3,(H2,31,32)(H,34,37)
• InChIKey: SCDMJTJZLZNINL-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 135.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.76
LogP ≤ 5	4.87
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]-6-tert-butyl-5-(5,5-dimethyl-3-oxocyclohexen-1-yl)-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?

The IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-(5,5-dimethyl-3-oxocyclohexen-1-yl)-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (CID 121250985) is N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-(5,5-dimethyl-3-oxocyclohexen-1-yl)-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.

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

The canonical SMILES for N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-(5,5-dimethyl-3-oxocyclohexen-1-yl)-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is CC1CN(c2nc(C(C)(C)C)c(C3=CC(=O)CC(C)(C)C3)cc2C(=O)NS(=O)(=O)c2cccc(N)n2)C(C)(C)C1.

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

The InChIKey is SCDMJTJZLZNINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O4S/c1-18-14-30(7,8)35(17-18)26-22(27(37)34-40(38,39)24-11-9-10-23(31)32-24)13-21(25(33-26)28(2,3)4)19-12-20(36)16-29(5,6)15-19/h9-13,18H,14-17H2,1-8H3,(H2,31,32)(H,34,37).

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

N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-(5,5-dimethyl-3-oxocyclohexen-1-yl)-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide has a molecular weight of 567.76 g/mol, XLogP of 4.87, 5 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]-6-tert-butyl-5-(5,5-dimethyl-3-oxocyclohexen-1-yl)-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 121250985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).