A1BWA

C₂₄H₁₉F₂N₅O₂S — CID 163228493

About A1BWA

A1BWA (PubChem CID 163228493) has the molecular formula C₂₄H₁₉F₂N₅O₂S and a molecular weight of 479.51 g/mol. Its IUPAC name is N-[3-[5-(2-acetamido-4-pyridinyl)-2-methylsulfanyl-1H-imidazol-4-yl]phenyl]-2,6-difluorobenzamide.

Molecular Properties

• Compound Name: A1BWA
• PubChem CID: 163228493
• Molecular Formula: C₂₄H₁₉F₂N₅O₂S
• Molecular Weight: 479.51 g/mol
• Exact Mass: 479.12
• IUPAC Name: N-[3-[5-(2-acetamido-4-pyridinyl)-2-methylsulfanyl-1H-imidazol-4-yl]phenyl]-2,6-difluorobenzamide
• SMILES: CSc1nc(-c2cccc(NC(=O)c3c(F)cccc3F)c2)c(-c2ccnc(NC(C)=O)c2)[nH]1
• InChI: InChI=1S/C24H19F2N5O2S/c1-13(32)28-19-12-15(9-10-27-19)22-21(30-24(31-22)34-2)14-5-3-6-16(11-14)29-23(33)20-17(25)7-4-8-18(20)26/h3-12H,1-2H3,(H,29,33)(H,30,31)(H,27,28,32)
• InChIKey: XSGKACFQFCCIJV-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.51
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of A1BWA?

The IUPAC name of A1BWA (CID 163228493) is N-[3-[5-(2-acetamido-4-pyridinyl)-2-methylsulfanyl-1H-imidazol-4-yl]phenyl]-2,6-difluorobenzamide.

What is the SMILES notation for A1BWA?

The canonical SMILES for A1BWA is CSc1nc(-c2cccc(NC(=O)c3c(F)cccc3F)c2)c(-c2ccnc(NC(C)=O)c2)[nH]1.

What is the InChIKey of A1BWA?

The InChIKey is XSGKACFQFCCIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N5O2S/c1-13(32)28-19-12-15(9-10-27-19)22-21(30-24(31-22)34-2)14-5-3-6-16(11-14)29-23(33)20-17(25)7-4-8-18(20)26/h3-12H,1-2H3,(H,29,33)(H,30,31)(H,27,28,32).

What are the key properties of A1BWA?

A1BWA has a molecular weight of 479.51 g/mol, XLogP of 5.35, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for A1BWA is sourced from PubChem (CID 163228493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163228493 — identifiers, structure, computed properties (public domain)

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