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

C32H30FN5O5S — CID 175873503

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

methyl 3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-(furan-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 175873503) has the molecular formula C32H30FN5O5S and a molecular weight of 615.69 g/mol. Its IUPAC name is methyl 3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-(furan-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-(furan-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
• PubChem CID: 175873503
• Molecular Formula: C32H30FN5O5S
• Molecular Weight: 615.69 g/mol
• Exact Mass: 615.20
• IUPAC Name: methyl 3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-(furan-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
• SMILES: COC(=O)C1C2CCC(CC2)C1Nc1cc(-c2ccoc2)nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)n1
• InChI: InChI=1S/C32H30FN5O5S/c1-18-3-9-23(10-4-18)44(40,41)38-16-25(24-13-22(33)15-34-31(24)38)30-35-26(21-11-12-43-17-21)14-27(37-30)36-29-20-7-5-19(6-8-20)28(29)32(39)42-2/h3-4,9-17,19-20,28-29H,5-8H2,1-2H3,(H,35,36,37)
• InChIKey: FZVNSGIURSGEHN-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 129.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.69
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl 3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-(furan-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (CID 175873503) is methyl 3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-(furan-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.

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

The canonical SMILES for methyl 3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-(furan-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is COC(=O)C1C2CCC(CC2)C1Nc1cc(-c2ccoc2)nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)n1.

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

The InChIKey is FZVNSGIURSGEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN5O5S/c1-18-3-9-23(10-4-18)44(40,41)38-16-25(24-13-22(33)15-34-31(24)38)30-35-26(21-11-12-43-17-21)14-27(37-30)36-29-20-7-5-19(6-8-20)28(29)32(39)42-2/h3-4,9-17,19-20,28-29H,5-8H2,1-2H3,(H,35,36,37).

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

methyl 3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-(furan-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 615.69 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-(furan-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 175873503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).