(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonic acid

C25H26F2N4O5S2 — CID 86714749

About (2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonic acid

(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonic acid (PubChem CID 86714749) has the molecular formula C25H26F2N4O5S2 and a molecular weight of 564.64 g/mol. Its IUPAC name is (2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonic acid.

Molecular Properties

• Compound Name: (2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonic acid
• PubChem CID: 86714749
• Molecular Formula: C25H26F2N4O5S2
• Molecular Weight: 564.64 g/mol
• Exact Mass: 564.13
• IUPAC Name: (2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonic acid
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3cc(N[C@H](CS(=O)(=O)O)C(C)(C)C)c(F)cn3)c3cc(F)cnc32)cc1
• InChI: InChI=1S/C25H26F2N4O5S2/c1-15-5-7-17(8-6-15)38(35,36)31-13-19(18-9-16(26)11-29-24(18)31)21-10-22(20(27)12-28-21)30-23(25(2,3)4)14-37(32,33)34/h5-13,23H,14H2,1-4H3,(H,28,30)(H,32,33,34)/t23-/m1/s1
• InChIKey: HXCFBXRPUWPXPG-HSZRJFAPSA-N
• XLogP: 4.64
• TPSA: 131.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.64
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonic acid?

The IUPAC name of (2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonic acid (CID 86714749) is (2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonic acid.

What is the SMILES notation for (2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonic acid?

The canonical SMILES for (2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonic acid is Cc1ccc(S(=O)(=O)n2cc(-c3cc(N[C@H](CS(=O)(=O)O)C(C)(C)C)c(F)cn3)c3cc(F)cnc32)cc1.

What is the InChIKey of (2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonic acid?

The InChIKey is HXCFBXRPUWPXPG-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H26F2N4O5S2/c1-15-5-7-17(8-6-15)38(35,36)31-13-19(18-9-16(26)11-29-24(18)31)21-10-22(20(27)12-28-21)30-23(25(2,3)4)14-37(32,33)34/h5-13,23H,14H2,1-4H3,(H,28,30)(H,32,33,34)/t23-/m1/s1.

What are the key properties of (2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonic acid?

(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonic acid has a molecular weight of 564.64 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonic acid is sourced from PubChem (CID 86714749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).