ethyl (2S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-pyridin-4-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate

C35H33F2N5O4S — CID 159600565

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

ethyl (2S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-pyridin-4-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 159600565) has the molecular formula C35H33F2N5O4S and a molecular weight of 657.74 g/mol. Its IUPAC name is ethyl (2S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-pyridin-4-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (2S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-pyridin-4-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate
• PubChem CID: 159600565
• Molecular Formula: C35H33F2N5O4S
• Molecular Weight: 657.74 g/mol
• Exact Mass: 657.22
• IUPAC Name: ethyl (2S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-pyridin-4-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate
• SMILES: CCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)nc(-c2ccncc2)c1F
• InChI: InChI=1S/C35H33F2N5O4S/c1-3-46-35(43)30-22-8-6-21(7-9-22)26(30)17-29-31(37)32(23-12-14-38-15-13-23)41-33(40-29)28-19-42(34-27(28)16-24(36)18-39-34)47(44,45)25-10-4-20(2)5-11-25/h4-5,10-16,18-19,21-22,26,30H,3,6-9,17H2,1-2H3/t21?,22?,26-,30-/m0/s1
• InChIKey: ZVLHXVLUTOBWKC-YJFAEQPCSA-N
• XLogP: 6.54
• TPSA: 116.93 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.74
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (2S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-pyridin-4-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate (CID 159600565) is ethyl (2S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-pyridin-4-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate.

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

The canonical SMILES for ethyl (2S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-pyridin-4-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate is CCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)nc(-c2ccncc2)c1F.

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

The InChIKey is ZVLHXVLUTOBWKC-YJFAEQPCSA-N. The full InChI is InChI=1S/C35H33F2N5O4S/c1-3-46-35(43)30-22-8-6-21(7-9-22)26(30)17-29-31(37)32(23-12-14-38-15-13-23)41-33(40-29)28-19-42(34-27(28)16-24(36)18-39-34)47(44,45)25-10-4-20(2)5-11-25/h4-5,10-16,18-19,21-22,26,30H,3,6-9,17H2,1-2H3/t21?,22?,26-,30-/m0/s1.

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

ethyl (2S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-pyridin-4-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 657.74 g/mol, XLogP of 6.54, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-pyridin-4-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 159600565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).