Ethyl (2S,3S)-3-[(2-chloro-5-fluoro-6-pyridin-4-ylpyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylate;ethyl (2S,3S)-3-[(2,6-dichloro-5-fluoropyrimidin-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;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-pyridin-4-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid

C₉₈H₉₈Cl₃F₆N₁₅O₁₀S — CID 159600561

About Ethyl (2S,3S)-3-[(2-chloro-5-fluoro-6-pyridin-4-ylpyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylate;ethyl (2S,3S)-3-[(2,6-dichloro-5-fluoropyrimidin-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;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-pyridin-4-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid

Ethyl (2S,3S)-3-[(2-chloro-5-fluoro-6-pyridin-4-ylpyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylate;ethyl (2S,3S)-3-[(2,6-dichloro-5-fluoropyrimidin-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;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-pyridin-4-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 159600561) has the molecular formula C₉₈H₉₈Cl₃F₆N₁₅O₁₀S and a molecular weight of 1898.37 g/mol. Its IUPAC name is ethyl (2S,3S)-3-[(2-chloro-5-fluoro-6-pyridin-4-ylpyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylate;ethyl (2S,3S)-3-[(2,6-dichloro-5-fluoropyrimidin-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;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-pyridin-4-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: Ethyl (2S,3S)-3-[(2-chloro-5-fluoro-6-pyridin-4-ylpyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylate;ethyl (2S,3S)-3-[(2,6-dichloro-5-fluoropyrimidin-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;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-pyridin-4-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 159600561
• Molecular Formula: C₉₈H₉₈Cl₃F₆N₁₅O₁₀S
• Molecular Weight: 1898.37 g/mol
• Exact Mass: 1895.63
• IUPAC Name: ethyl (2S,3S)-3-[(2-chloro-5-fluoro-6-pyridin-4-ylpyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylate;ethyl (2S,3S)-3-[(2,6-dichloro-5-fluoropyrimidin-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;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-pyridin-4-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: CCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)nc(-c2ccncc2)c1F.CCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(Cl)nc(-c2ccncc2)c1F.CCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(Cl)nc(Cl)c1F.O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2c[nH]c3ncc(F)cc23)nc(-c2ccncc2)c1F
• InChI: InChI=1S/C35H33F2N5O4S.C26H23F2N5O2.C21H23ClFN3O2.C16H19Cl2FN2O2/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;27-16-9-18-19(12-31-24(18)30-11-16)25-32-20(22(28)23(33-25)15-5-7-29-8-6-15)10-17-13-1-3-14(4-2-13)21(17)26(34)35;1-2-28-20(27)17-13-5-3-12(4-6-13)15(17)11-16-18(23)19(26-21(22)25-16)14-7-9-24-10-8-14;1-2-23-15(22)12-9-5-3-8(4-6-9)10(12)7-11-13(19)14(17)21-16(18)20-11/h4-5,10-16,18-19,21-22,26,30H,3,6-9,17H2,1-2H3;5-9,11-14,17,21H,1-4,10H2,(H,30,31)(H,34,35);7-10,12-13,15,17H,2-6,11H2,1H3;8-10,12H,2-7H2,1H3/t21?,22?,26-,30-;13?,14?,17-,21-;12?,13?,15-,17-;8?,9?,10-,12-/m0000/s1
• InChIKey: MLKQIPATJUBEDX-HBZNKZIPSA-N
• XLogP: 20.15
• TPSA: 338.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 22
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1898.37
LogP ≤ 5	20.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ethyl (2S,3S)-3-[(2-chloro-5-fluoro-6-pyridin-4-ylpyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylate;ethyl (2S,3S)-3-[(2,6-dichloro-5-fluoropyrimidin-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;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-pyridin-4-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?

The IUPAC name of Ethyl (2S,3S)-3-[(2-chloro-5-fluoro-6-pyridin-4-ylpyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylate;ethyl (2S,3S)-3-[(2,6-dichloro-5-fluoropyrimidin-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;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-pyridin-4-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid (CID 159600561) is ethyl (2S,3S)-3-[(2-chloro-5-fluoro-6-pyridin-4-ylpyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylate;ethyl (2S,3S)-3-[(2,6-dichloro-5-fluoropyrimidin-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;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-pyridin-4-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid.

What is the SMILES notation for Ethyl (2S,3S)-3-[(2-chloro-5-fluoro-6-pyridin-4-ylpyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylate;ethyl (2S,3S)-3-[(2,6-dichloro-5-fluoropyrimidin-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;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-pyridin-4-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?

The canonical SMILES for Ethyl (2S,3S)-3-[(2-chloro-5-fluoro-6-pyridin-4-ylpyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylate;ethyl (2S,3S)-3-[(2,6-dichloro-5-fluoropyrimidin-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;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-pyridin-4-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid is CCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)nc(-c2ccncc2)c1F.CCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(Cl)nc(-c2ccncc2)c1F.CCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(Cl)nc(Cl)c1F.O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2c[nH]c3ncc(F)cc23)nc(-c2ccncc2)c1F.

What is the InChIKey of Ethyl (2S,3S)-3-[(2-chloro-5-fluoro-6-pyridin-4-ylpyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylate;ethyl (2S,3S)-3-[(2,6-dichloro-5-fluoropyrimidin-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;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-pyridin-4-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is MLKQIPATJUBEDX-HBZNKZIPSA-N. The full InChI is InChI=1S/C35H33F2N5O4S.C26H23F2N5O2.C21H23ClFN3O2.C16H19Cl2FN2O2/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;27-16-9-18-19(12-31-24(18)30-11-16)25-32-20(22(28)23(33-25)15-5-7-29-8-6-15)10-17-13-1-3-14(4-2-13)21(17)26(34)35;1-2-28-20(27)17-13-5-3-12(4-6-13)15(17)11-16-18(23)19(26-21(22)25-16)14-7-9-24-10-8-14;1-2-23-15(22)12-9-5-3-8(4-6-9)10(12)7-11-13(19)14(17)21-16(18)20-11/h4-5,10-16,18-19,21-22,26,30H,3,6-9,17H2,1-2H3;5-9,11-14,17,21H,1-4,10H2,(H,30,31)(H,34,35);7-10,12-13,15,17H,2-6,11H2,1H3;8-10,12H,2-7H2,1H3/t21?,22?,26-,30-;13?,14?,17-,21-;12?,13?,15-,17-;8?,9?,10-,12-/m0000/s1.

What are the key properties of Ethyl (2S,3S)-3-[(2-chloro-5-fluoro-6-pyridin-4-ylpyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylate;ethyl (2S,3S)-3-[(2,6-dichloro-5-fluoropyrimidin-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;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-pyridin-4-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?

Ethyl (2S,3S)-3-[(2-chloro-5-fluoro-6-pyridin-4-ylpyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylate;ethyl (2S,3S)-3-[(2,6-dichloro-5-fluoropyrimidin-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;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-pyridin-4-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 1898.37 g/mol, XLogP of 20.15, 22 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl (2S,3S)-3-[(2-chloro-5-fluoro-6-pyridin-4-ylpyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylate;ethyl (2S,3S)-3-[(2,6-dichloro-5-fluoropyrimidin-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;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-pyridin-4-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 159600561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159600561 — identifiers, structure, computed properties (public domain)

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