(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonic acid

C26H25F2N5O5S2 — CID 123386334

About (2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonic acid

(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonic acid (PubChem CID 123386334) has the molecular formula C26H25F2N5O5S2 and a molecular weight of 589.65 g/mol. Its IUPAC name is (2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonic acid.

Molecular Properties

• Compound Name: (2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonic acid
• PubChem CID: 123386334
• Molecular Formula: C26H25F2N5O5S2
• Molecular Weight: 589.65 g/mol
• Exact Mass: 589.13
• IUPAC Name: (2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonic acid
• SMILES: [C-]#[N+]c1cc(F)c(N[C@H](CS(=O)(=O)O)C(C)(C)C)nc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(F)cc12
• InChI: InChI=1S/C26H25F2N5O5S2/c1-15-6-8-17(9-7-15)40(37,38)33-13-19(18-10-16(27)12-30-25(18)33)23-21(29-5)11-20(28)24(32-23)31-22(26(2,3)4)14-39(34,35)36/h6-13,22H,14H2,1-4H3,(H,31,32)(H,34,35,36)/t22-/m1/s1
• InChIKey: CGMLAPMDQYLQQB-JOCHJYFZSA-N
• XLogP: 5.19
• TPSA: 135.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.65
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonic acid?

The IUPAC name of (2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonic acid (CID 123386334) is (2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonic acid.

What is the SMILES notation for (2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonic acid?

The canonical SMILES for (2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonic acid is [C-]#[N+]c1cc(F)c(N[C@H](CS(=O)(=O)O)C(C)(C)C)nc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(F)cc12.

What is the InChIKey of (2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonic acid?

The InChIKey is CGMLAPMDQYLQQB-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H25F2N5O5S2/c1-15-6-8-17(9-7-15)40(37,38)33-13-19(18-10-16(27)12-30-25(18)33)23-21(29-5)11-20(28)24(32-23)31-22(26(2,3)4)14-39(34,35)36/h6-13,22H,14H2,1-4H3,(H,31,32)(H,34,35,36)/t22-/m1/s1.

What are the key properties of (2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonic acid?

(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonic acid has a molecular weight of 589.65 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonic acid is sourced from PubChem (CID 123386334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).