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

C26H39N5O4S — CID 138545883

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

N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-(2-ethoxyethyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 138545883) has the molecular formula C26H39N5O4S and a molecular weight of 517.70 g/mol. Its IUPAC name is N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-(2-ethoxyethyl)-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-(2-ethoxyethyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 138545883
• Molecular Formula: C26H39N5O4S
• Molecular Weight: 517.70 g/mol
• Exact Mass: 517.27
• IUPAC Name: N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-(2-ethoxyethyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
• SMILES: CCOCCc1cc(C(=O)NS(=O)(=O)c2cccc(N)n2)c(N2C[C@@H](C)CC2(C)C)nc1C(C)(C)C
• InChI: InChI=1S/C26H39N5O4S/c1-8-35-13-12-18-14-19(24(32)30-36(33,34)21-11-9-10-20(27)28-21)23(29-22(18)25(3,4)5)31-16-17(2)15-26(31,6)7/h9-11,14,17H,8,12-13,15-16H2,1-7H3,(H2,27,28)(H,30,32)/t17-/m0/s1
• InChIKey: JOQOMWUFFXZCRX-KRWDZBQOSA-N
• XLogP: 3.68
• TPSA: 127.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.70
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-(2-ethoxyethyl)-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-(2-ethoxyethyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (CID 138545883) is N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-(2-ethoxyethyl)-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-(2-ethoxyethyl)-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-(2-ethoxyethyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is CCOCCc1cc(C(=O)NS(=O)(=O)c2cccc(N)n2)c(N2C[C@@H](C)CC2(C)C)nc1C(C)(C)C.

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

The InChIKey is JOQOMWUFFXZCRX-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H39N5O4S/c1-8-35-13-12-18-14-19(24(32)30-36(33,34)21-11-9-10-20(27)28-21)23(29-22(18)25(3,4)5)31-16-17(2)15-26(31,6)7/h9-11,14,17H,8,12-13,15-16H2,1-7H3,(H2,27,28)(H,30,32)/t17-/m0/s1.

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

N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-(2-ethoxyethyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 517.70 g/mol, XLogP of 3.68, 8 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-(2-ethoxyethyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 138545883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).