N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-[(E)-3,3-dimethylbut-1-enyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

C28H41N5O3S — CID 121250479

About N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-[(E)-3,3-dimethylbut-1-enyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-[(E)-3,3-dimethylbut-1-enyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 121250479) has the molecular formula C28H41N5O3S and a molecular weight of 527.74 g/mol. Its IUPAC name is N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-[(E)-3,3-dimethylbut-1-enyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-[(E)-3,3-dimethylbut-1-enyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 121250479
• Molecular Formula: C28H41N5O3S
• Molecular Weight: 527.74 g/mol
• Exact Mass: 527.29
• IUPAC Name: N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-[(E)-3,3-dimethylbut-1-enyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
• SMILES: C[C@@H]1CN(c2nc(C(C)(C)C)c(/C=C/C(C)(C)C)cc2C(=O)NS(=O)(=O)c2cccc(N)n2)C(C)(C)C1
• InChI: InChI=1S/C28H41N5O3S/c1-18-16-28(8,9)33(17-18)24-20(25(34)32-37(35,36)22-12-10-11-21(29)30-22)15-19(13-14-26(2,3)4)23(31-24)27(5,6)7/h10-15,18H,16-17H2,1-9H3,(H2,29,30)(H,32,34)/b14-13+/t18-/m0/s1
• InChIKey: MGCSCHSTMOTONH-JKGDOXCYSA-N
• XLogP: 5.16
• TPSA: 118.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.74
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-[(E)-3,3-dimethylbut-1-enyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?

The IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-[(E)-3,3-dimethylbut-1-enyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (CID 121250479) is N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-[(E)-3,3-dimethylbut-1-enyl]-2-[(4S)-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-[(E)-3,3-dimethylbut-1-enyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-[(E)-3,3-dimethylbut-1-enyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is C[C@@H]1CN(c2nc(C(C)(C)C)c(/C=C/C(C)(C)C)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-[(E)-3,3-dimethylbut-1-enyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?

The InChIKey is MGCSCHSTMOTONH-JKGDOXCYSA-N. The full InChI is InChI=1S/C28H41N5O3S/c1-18-16-28(8,9)33(17-18)24-20(25(34)32-37(35,36)22-12-10-11-21(29)30-22)15-19(13-14-26(2,3)4)23(31-24)27(5,6)7/h10-15,18H,16-17H2,1-9H3,(H2,29,30)(H,32,34)/b14-13+/t18-/m0/s1.

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

N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-[(E)-3,3-dimethylbut-1-enyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 527.74 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-[(E)-3,3-dimethylbut-1-enyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 121250479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).