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

C27H27F2N5O5S2 — CID 123161690

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-dimethylbutyl] methanesulfonate

[(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutyl] methanesulfonate (PubChem CID 123161690) has the molecular formula C27H27F2N5O5S2 and a molecular weight of 603.67 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-dimethylbutyl] methanesulfonate.

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-dimethylbutyl] methanesulfonate
• PubChem CID: 123161690
• Molecular Formula: C27H27F2N5O5S2
• Molecular Weight: 603.67 g/mol
• Exact Mass: 603.14
• 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-dimethylbutyl] methanesulfonate
• SMILES: [C-]#[N+]c1cc(F)c(N[C@H](COS(C)(=O)=O)C(C)(C)C)nc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(F)cc12
• InChI: InChI=1S/C27H27F2N5O5S2/c1-16-7-9-18(10-8-16)41(37,38)34-14-20(19-11-17(28)13-31-26(19)34)24-22(30-5)12-21(29)25(33-24)32-23(27(2,3)4)15-39-40(6,35)36/h7-14,23H,15H2,1-4,6H3,(H,32,33)/t23-/m1/s1
• InChIKey: FGNZYSSERJLVMU-HSZRJFAPSA-N
• XLogP: 5.28
• TPSA: 124.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.67
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', '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-dimethylbutyl] methanesulfonate?

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-dimethylbutyl] methanesulfonate (CID 123161690) 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-dimethylbutyl] methanesulfonate.

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-dimethylbutyl] methanesulfonate?

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-dimethylbutyl] methanesulfonate is [C-]#[N+]c1cc(F)c(N[C@H](COS(C)(=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-dimethylbutyl] methanesulfonate?

The InChIKey is FGNZYSSERJLVMU-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H27F2N5O5S2/c1-16-7-9-18(10-8-16)41(37,38)34-14-20(19-11-17(28)13-31-26(19)34)24-22(30-5)12-21(29)25(33-24)32-23(27(2,3)4)15-39-40(6,35)36/h7-14,23H,15H2,1-4,6H3,(H,32,33)/t23-/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-dimethylbutyl] methanesulfonate?

[(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutyl] methanesulfonate has a molecular weight of 603.67 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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-dimethylbutyl] methanesulfonate is sourced from PubChem (CID 123161690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).