[(2S)-2-[[5-fluoro-2-[5-fluoro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]-3,3-dimethylbutyl] methanesulfonate

C26H28F2N4O5S2 — CID 123958227

About [(2S)-2-[[5-fluoro-2-[5-fluoro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]-3,3-dimethylbutyl] methanesulfonate

[(2S)-2-[[5-fluoro-2-[5-fluoro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]-3,3-dimethylbutyl] methanesulfonate (PubChem CID 123958227) has the molecular formula C26H28F2N4O5S2 and a molecular weight of 578.66 g/mol. Its IUPAC name is [(2S)-2-[[5-fluoro-2-[5-fluoro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]-3,3-dimethylbutyl] methanesulfonate.

Molecular Properties

• Compound Name: [(2S)-2-[[5-fluoro-2-[5-fluoro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]-3,3-dimethylbutyl] methanesulfonate
• PubChem CID: 123958227
• Molecular Formula: C26H28F2N4O5S2
• Molecular Weight: 578.66 g/mol
• Exact Mass: 578.15
• IUPAC Name: [(2S)-2-[[5-fluoro-2-[5-fluoro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]-3,3-dimethylbutyl] methanesulfonate
• SMILES: Cc1ccc(S(=O)(=O)c2c(F)cnc3[nH]cc(-c4cc(N[C@H](COS(C)(=O)=O)C(C)(C)C)c(F)cn4)c23)cc1
• InChI: InChI=1S/C26H28F2N4O5S2/c1-15-6-8-16(9-7-15)39(35,36)24-19(28)13-31-25-23(24)17(11-30-25)20-10-21(18(27)12-29-20)32-22(26(2,3)4)14-37-38(5,33)34/h6-13,22H,14H2,1-5H3,(H,29,32)(H,30,31)/t22-/m1/s1
• InChIKey: LITYSQMUWQONGO-JOCHJYFZSA-N
• XLogP: 4.85
• TPSA: 131.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.66
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[5-fluoro-2-[5-fluoro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]-3,3-dimethylbutyl] methanesulfonate?

The IUPAC name of [(2S)-2-[[5-fluoro-2-[5-fluoro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]-3,3-dimethylbutyl] methanesulfonate (CID 123958227) is [(2S)-2-[[5-fluoro-2-[5-fluoro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]-3,3-dimethylbutyl] methanesulfonate.

What is the SMILES notation for [(2S)-2-[[5-fluoro-2-[5-fluoro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]-3,3-dimethylbutyl] methanesulfonate?

The canonical SMILES for [(2S)-2-[[5-fluoro-2-[5-fluoro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]-3,3-dimethylbutyl] methanesulfonate is Cc1ccc(S(=O)(=O)c2c(F)cnc3[nH]cc(-c4cc(N[C@H](COS(C)(=O)=O)C(C)(C)C)c(F)cn4)c23)cc1.

What is the InChIKey of [(2S)-2-[[5-fluoro-2-[5-fluoro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]-3,3-dimethylbutyl] methanesulfonate?

The InChIKey is LITYSQMUWQONGO-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H28F2N4O5S2/c1-15-6-8-16(9-7-15)39(35,36)24-19(28)13-31-25-23(24)17(11-30-25)20-10-21(18(27)12-29-20)32-22(26(2,3)4)14-37-38(5,33)34/h6-13,22H,14H2,1-5H3,(H,29,32)(H,30,31)/t22-/m1/s1.

What are the key properties of [(2S)-2-[[5-fluoro-2-[5-fluoro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]-3,3-dimethylbutyl] methanesulfonate?

[(2S)-2-[[5-fluoro-2-[5-fluoro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]-3,3-dimethylbutyl] methanesulfonate has a molecular weight of 578.66 g/mol, XLogP of 4.85, 8 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-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]-3,3-dimethylbutyl] methanesulfonate is sourced from PubChem (CID 123958227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).