methyl 3-[[5-fluoro-2-[6-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate

C32H29F2N5O5S — CID 175873508

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

methyl 3-[[5-fluoro-2-[6-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 175873508) has the molecular formula C32H29F2N5O5S and a molecular weight of 633.68 g/mol. Its IUPAC name is methyl 3-[[5-fluoro-2-[6-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[5-fluoro-2-[6-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
• PubChem CID: 175873508
• Molecular Formula: C32H29F2N5O5S
• Molecular Weight: 633.68 g/mol
• Exact Mass: 633.19
• IUPAC Name: methyl 3-[[5-fluoro-2-[6-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
• SMILES: COC(=O)C1C2CCC(CC2)C1Nc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3nc(F)ccc23)nc(-c2ccco2)c1F
• InChI: InChI=1S/C32H29F2N5O5S/c1-17-5-11-20(12-6-17)45(41,42)39-16-22(21-13-14-24(33)35-31(21)39)29-37-28(23-4-3-15-44-23)26(34)30(38-29)36-27-19-9-7-18(8-10-19)25(27)32(40)43-2/h3-6,11-16,18-19,25,27H,7-10H2,1-2H3,(H,36,37,38)
• InChIKey: BUXLQRULPVKEJO-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 129.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.68
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 3-[[5-fluoro-2-[6-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (CID 175873508) is methyl 3-[[5-fluoro-2-[6-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.

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

The canonical SMILES for methyl 3-[[5-fluoro-2-[6-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is COC(=O)C1C2CCC(CC2)C1Nc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3nc(F)ccc23)nc(-c2ccco2)c1F.

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

The InChIKey is BUXLQRULPVKEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F2N5O5S/c1-17-5-11-20(12-6-17)45(41,42)39-16-22(21-13-14-24(33)35-31(21)39)29-37-28(23-4-3-15-44-23)26(34)30(38-29)36-27-19-9-7-18(8-10-19)25(27)32(40)43-2/h3-6,11-16,18-19,25,27H,7-10H2,1-2H3,(H,36,37,38).

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

methyl 3-[[5-fluoro-2-[6-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 633.68 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[5-fluoro-2-[6-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 175873508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).