3-[4-(cyclohexylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,1,1-trifluoropropan-2-one

C₂₃H₂₄F₃N₃O₃S — CID 58557912

About 3-[4-(cyclohexylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,1,1-trifluoropropan-2-one

3-[4-(cyclohexylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,1,1-trifluoropropan-2-one (PubChem CID 58557912) has the molecular formula C₂₃H₂₄F₃N₃O₃S and a molecular weight of 479.52 g/mol. Its IUPAC name is 3-[4-(cyclohexylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,1,1-trifluoropropan-2-one.

Molecular Properties

• Compound Name: 3-[4-(cyclohexylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,1,1-trifluoropropan-2-one
• PubChem CID: 58557912
• Molecular Formula: C₂₃H₂₄F₃N₃O₃S
• Molecular Weight: 479.52 g/mol
• Exact Mass: 479.15
• IUPAC Name: 3-[4-(cyclohexylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,1,1-trifluoropropan-2-one
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c(NC4CCCCC4)c(CC(=O)C(F)(F)F)cnc32)cc1
• InChI: InChI=1S/C23H24F3N3O3S/c1-15-7-9-18(10-8-15)33(31,32)29-12-11-19-21(28-17-5-3-2-4-6-17)16(14-27-22(19)29)13-20(30)23(24,25)26/h7-12,14,17H,2-6,13H2,1H3,(H,27,28)
• InChIKey: AKTLCXQISKOJFQ-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 81.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.52
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclohexylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,1,1-trifluoropropan-2-one?

The IUPAC name of 3-[4-(cyclohexylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,1,1-trifluoropropan-2-one (CID 58557912) is 3-[4-(cyclohexylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,1,1-trifluoropropan-2-one.

What is the SMILES notation for 3-[4-(cyclohexylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,1,1-trifluoropropan-2-one?

The canonical SMILES for 3-[4-(cyclohexylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,1,1-trifluoropropan-2-one is Cc1ccc(S(=O)(=O)n2ccc3c(NC4CCCCC4)c(CC(=O)C(F)(F)F)cnc32)cc1.

What is the InChIKey of 3-[4-(cyclohexylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,1,1-trifluoropropan-2-one?

The InChIKey is AKTLCXQISKOJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O3S/c1-15-7-9-18(10-8-15)33(31,32)29-12-11-19-21(28-17-5-3-2-4-6-17)16(14-27-22(19)29)13-20(30)23(24,25)26/h7-12,14,17H,2-6,13H2,1H3,(H,27,28).

What are the key properties of 3-[4-(cyclohexylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,1,1-trifluoropropan-2-one?

3-[4-(cyclohexylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,1,1-trifluoropropan-2-one has a molecular weight of 479.52 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(cyclohexylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 58557912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 58557912 — identifiers, structure, computed properties (public domain)

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