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

C28H33FIN5O4S — CID 175515023

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

N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-5-iodo-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (PubChem CID 175515023) has the molecular formula C28H33FIN5O4S and a molecular weight of 681.57 g/mol. Its IUPAC name is N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-5-iodo-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-5-iodo-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
• PubChem CID: 175515023
• Molecular Formula: C28H33FIN5O4S
• Molecular Weight: 681.57 g/mol
• Exact Mass: 681.13
• IUPAC Name: N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-5-iodo-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
• SMILES: CC(C)COc1cc(F)cc(-c2nc(N3CCC(C)C3(C)C)c(C(=O)NS(=O)(=O)c3cccc(N)n3)cc2I)c1
• InChI: InChI=1S/C28H33FIN5O4S/c1-16(2)15-39-20-12-18(11-19(29)13-20)25-22(30)14-21(26(33-25)35-10-9-17(3)28(35,4)5)27(36)34-40(37,38)24-8-6-7-23(31)32-24/h6-8,11-14,16-17H,9-10,15H2,1-5H3,(H2,31,32)(H,34,36)
• InChIKey: SKQVYMUIQNPAMR-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 127.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.57
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-5-iodo-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (CID 175515023) is N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-5-iodo-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.

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

The canonical SMILES for N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-5-iodo-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is CC(C)COc1cc(F)cc(-c2nc(N3CCC(C)C3(C)C)c(C(=O)NS(=O)(=O)c3cccc(N)n3)cc2I)c1.

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

The InChIKey is SKQVYMUIQNPAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FIN5O4S/c1-16(2)15-39-20-12-18(11-19(29)13-20)25-22(30)14-21(26(33-25)35-10-9-17(3)28(35,4)5)27(36)34-40(37,38)24-8-6-7-23(31)32-24/h6-8,11-14,16-17H,9-10,15H2,1-5H3,(H2,31,32)(H,34,36).

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

N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-5-iodo-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide has a molecular weight of 681.57 g/mol, XLogP of 5.25, 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-[3-fluoro-5-(2-methylpropoxy)phenyl]-5-iodo-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 175515023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).