N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-pyrazol-1-ylpropoxy)pyridine-3-carboxamide

C₂₇H₂₉FN₆O₅S — CID 121250908

About N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-pyrazol-1-ylpropoxy)pyridine-3-carboxamide

N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-pyrazol-1-ylpropoxy)pyridine-3-carboxamide (PubChem CID 121250908) has the molecular formula C₂₇H₂₉FN₆O₅S and a molecular weight of 568.63 g/mol. Its IUPAC name is N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-pyrazol-1-ylpropoxy)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-pyrazol-1-ylpropoxy)pyridine-3-carboxamide
• PubChem CID: 121250908
• Molecular Formula: C₂₇H₂₉FN₆O₅S
• Molecular Weight: 568.63 g/mol
• Exact Mass: 568.19
• IUPAC Name: N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-pyrazol-1-ylpropoxy)pyridine-3-carboxamide
• SMILES: CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(OCCCn3cccn3)n2)c1
• InChI: InChI=1S/C27H29FN6O5S/c1-18(2)17-39-21-15-19(14-20(28)16-21)23-9-8-22(27(31-23)38-13-5-12-34-11-4-10-30-34)26(35)33-40(36,37)25-7-3-6-24(29)32-25/h3-4,6-11,14-16,18H,5,12-13,17H2,1-2H3,(H2,29,32)(H,33,35)
• InChIKey: HXMLBEUWYPKYDE-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 151.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.63
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-pyrazol-1-ylpropoxy)pyridine-3-carboxamide?

The IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-pyrazol-1-ylpropoxy)pyridine-3-carboxamide (CID 121250908) is N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-pyrazol-1-ylpropoxy)pyridine-3-carboxamide.

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

The canonical SMILES for N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-pyrazol-1-ylpropoxy)pyridine-3-carboxamide is CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(OCCCn3cccn3)n2)c1.

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

The InChIKey is HXMLBEUWYPKYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O5S/c1-18(2)17-39-21-15-19(14-20(28)16-21)23-9-8-22(27(31-23)38-13-5-12-34-11-4-10-30-34)26(35)33-40(36,37)25-7-3-6-24(29)32-25/h3-4,6-11,14-16,18H,5,12-13,17H2,1-2H3,(H2,29,32)(H,33,35).

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

N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-pyrazol-1-ylpropoxy)pyridine-3-carboxamide has a molecular weight of 568.63 g/mol, XLogP of 3.68, 12 rotatable bonds, 2 hydrogen bond donors, and 10 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]-2-(3-pyrazol-1-ylpropoxy)pyridine-3-carboxamide is sourced from PubChem (CID 121250908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121250908 — identifiers, structure, computed properties (public domain)

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