methyl (2R,3R)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate

C31H28F2N4O4S — CID 158271241

About methyl (2R,3R)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate

methyl (2R,3R)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 158271241) has the molecular formula C31H28F2N4O4S and a molecular weight of 590.65 g/mol. Its IUPAC name is methyl (2R,3R)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,3R)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate
• PubChem CID: 158271241
• Molecular Formula: C31H28F2N4O4S
• Molecular Weight: 590.65 g/mol
• Exact Mass: 590.18
• IUPAC Name: methyl (2R,3R)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate
• SMILES: [C-]#[N+]c1cc(F)c(C[C@@H]2C3CCC(CC3)[C@H]2C(=O)OC)nc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(F)cc12
• InChI: InChI=1S/C31H28F2N4O4S/c1-17-4-10-21(11-5-17)42(39,40)37-16-24(23-12-20(32)15-35-30(23)37)29-27(34-2)14-25(33)26(36-29)13-22-18-6-8-19(9-7-18)28(22)31(38)41-3/h4-5,10-12,14-16,18-19,22,28H,6-9,13H2,1,3H3/t18?,19?,22-,28-/m1/s1
• InChIKey: OGUYOMAPLJFEGT-MMEMLUNPSA-N
• XLogP: 6.24
• TPSA: 95.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.65
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate?

The IUPAC name of methyl (2R,3R)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate (CID 158271241) is methyl (2R,3R)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate.

What is the SMILES notation for methyl (2R,3R)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate?

The canonical SMILES for methyl (2R,3R)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate is [C-]#[N+]c1cc(F)c(C[C@@H]2C3CCC(CC3)[C@H]2C(=O)OC)nc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(F)cc12.

What is the InChIKey of methyl (2R,3R)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate?

The InChIKey is OGUYOMAPLJFEGT-MMEMLUNPSA-N. The full InChI is InChI=1S/C31H28F2N4O4S/c1-17-4-10-21(11-5-17)42(39,40)37-16-24(23-12-20(32)15-35-30(23)37)29-27(34-2)14-25(33)26(36-29)13-22-18-6-8-19(9-7-18)28(22)31(38)41-3/h4-5,10-12,14-16,18-19,22,28H,6-9,13H2,1,3H3/t18?,19?,22-,28-/m1/s1.

What are the key properties of methyl (2R,3R)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate?

methyl (2R,3R)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 590.65 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3R)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 158271241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).