3-[4-[[(2S)-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoro-2-pyridinyl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;tris(carbon dioxide);2-chloro-5-fluoro-4-iodopyridine;5-fluoro-3-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-2-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-3-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridine;methyl (2S,3S)-3-aminobicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[(2-chloro-5-fluoro-4-pyridinyl)methyl]bicyclo[2.2.2]octane-2-carboxylate

C106H111Cl2F8IN12O12S — CID 159951906

About 3-[4-[[(2S)-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoro-2-pyridinyl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;tris(carbon dioxide);2-chloro-5-fluoro-4-iodopyridine;5-fluoro-3-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-2-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-3-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridine;methyl (2S,3S)-3-aminobicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[(2-chloro-5-fluoro-4-pyridinyl)methyl]bicyclo[2.2.2]octane-2-carboxylate

3-[4-[[(2S)-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoro-2-pyridinyl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;tris(carbon dioxide);2-chloro-5-fluoro-4-iodopyridine;5-fluoro-3-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-2-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-3-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridine;methyl (2S,3S)-3-aminobicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[(2-chloro-5-fluoro-4-pyridinyl)methyl]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 159951906) has the molecular formula C106H111Cl2F8IN12O12S and a molecular weight of 2126.99 g/mol. Its IUPAC name is 3-[4-[[(2S)-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoro-2-pyridinyl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;tris(carbon dioxide);2-chloro-5-fluoro-4-iodopyridine;5-fluoro-3-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-2-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-3-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridine;methyl (2S,3S)-3-aminobicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[(2-chloro-5-fluoro-4-pyridinyl)methyl]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

• Compound Name: 3-[4-[[(2S)-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoro-2-pyridinyl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;tris(carbon dioxide);2-chloro-5-fluoro-4-iodopyridine;5-fluoro-3-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-2-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-3-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridine;methyl (2S,3S)-3-aminobicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[(2-chloro-5-fluoro-4-pyridinyl)methyl]bicyclo[2.2.2]octane-2-carboxylate
• PubChem CID: 159951906
• Molecular Formula: C106H111Cl2F8IN12O12S
• Molecular Weight: 2126.99 g/mol
• Exact Mass: 2124.65
• IUPAC Name: 3-[4-[[(2S)-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoro-2-pyridinyl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;tris(carbon dioxide);2-chloro-5-fluoro-4-iodopyridine;5-fluoro-3-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-2-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-3-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridine;methyl (2S,3S)-3-aminobicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[(2-chloro-5-fluoro-4-pyridinyl)methyl]bicyclo[2.2.2]octane-2-carboxylate
• SMILES: COC(=O)[C@H]1C2CCC(CC2)[C@@H]1Cc1cc(Cl)ncc1F.COC(=O)[C@H]1C2CCC(CC2)[C@@H]1N.C[C@H]1C2CCC(CC2)[C@@H]1Cc1cc(-c2c[nH]c3ncc(F)cc23)ncc1F.Cc1ccc(S(=O)(=O)n2cc(-c3cc(C[C@H]4C5CCC(CC5)[C@@H]4C)c(F)cn3)c3cc(F)cnc32)cc1.Fc1cnc(Cl)cc1I.Fc1cnc2[nH]cc(-c3cc(C[C@@H]4CC5CCC4CC5)c(F)cn3)c2c1.O=C=O.O=C=O.O=C=O
• InChI: InChI=1S/C29H29F2N3O2S.C22H23F2N3.C21H21F2N3.C16H19ClFNO2.C10H17NO2.C5H2ClFIN.3CO2/c1-17-3-9-23(10-4-17)37(35,36)34-16-26(25-13-22(30)14-33-29(25)34)28-12-21(27(31)15-32-28)11-24-18(2)19-5-7-20(24)8-6-19;1-12-13-2-4-14(5-3-13)17(12)6-15-7-21(25-11-20(15)24)19-10-27-22-18(19)8-16(23)9-26-22;22-16-8-17-18(10-26-21(17)25-9-16)20-7-15(19(23)11-24-20)6-14-5-12-1-3-13(14)4-2-12;1-21-16(20)15-10-4-2-9(3-5-10)12(15)6-11-7-14(17)19-8-13(11)18;1-13-10(12)8-6-2-4-7(5-3-6)9(8)11;6-5-1-4(8)3(7)2-9-5;3*2-1-3/h3-4,9-10,12-16,18-20,24H,5-8,11H2,1-2H3;7-14,17H,2-6H2,1H3,(H,26,27);7-14H,1-6H2,(H,25,26);7-10,12,15H,2-6H2,1H3;6-9H,2-5,11H2,1H3;1-2H;;;/t18-,19?,20?,24+;12-,13?,14?,17+;12?,13?,14-;9?,10?,12-,15-;6?,7?,8-,9-;;;;/m00000..../s1
• InChIKey: OCFLVOFAVABXLM-MZZNMGLOSA-N
• XLogP: 22.62
• TPSA: 354.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2126.99
LogP ≤ 5	22.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(2S)-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoro-2-pyridinyl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;tris(carbon dioxide);2-chloro-5-fluoro-4-iodopyridine;5-fluoro-3-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-2-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-3-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridine;methyl (2S,3S)-3-aminobicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[(2-chloro-5-fluoro-4-pyridinyl)methyl]bicyclo[2.2.2]octane-2-carboxylate?

The IUPAC name of 3-[4-[[(2S)-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoro-2-pyridinyl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;tris(carbon dioxide);2-chloro-5-fluoro-4-iodopyridine;5-fluoro-3-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-2-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-3-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridine;methyl (2S,3S)-3-aminobicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[(2-chloro-5-fluoro-4-pyridinyl)methyl]bicyclo[2.2.2]octane-2-carboxylate (CID 159951906) is 3-[4-[[(2S)-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoro-2-pyridinyl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;tris(carbon dioxide);2-chloro-5-fluoro-4-iodopyridine;5-fluoro-3-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-2-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-3-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridine;methyl (2S,3S)-3-aminobicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[(2-chloro-5-fluoro-4-pyridinyl)methyl]bicyclo[2.2.2]octane-2-carboxylate.

What is the SMILES notation for 3-[4-[[(2S)-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoro-2-pyridinyl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;tris(carbon dioxide);2-chloro-5-fluoro-4-iodopyridine;5-fluoro-3-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-2-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-3-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridine;methyl (2S,3S)-3-aminobicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[(2-chloro-5-fluoro-4-pyridinyl)methyl]bicyclo[2.2.2]octane-2-carboxylate?

The canonical SMILES for 3-[4-[[(2S)-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoro-2-pyridinyl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;tris(carbon dioxide);2-chloro-5-fluoro-4-iodopyridine;5-fluoro-3-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-2-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-3-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridine;methyl (2S,3S)-3-aminobicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[(2-chloro-5-fluoro-4-pyridinyl)methyl]bicyclo[2.2.2]octane-2-carboxylate is COC(=O)[C@H]1C2CCC(CC2)[C@@H]1Cc1cc(Cl)ncc1F.COC(=O)[C@H]1C2CCC(CC2)[C@@H]1N.C[C@H]1C2CCC(CC2)[C@@H]1Cc1cc(-c2c[nH]c3ncc(F)cc23)ncc1F.Cc1ccc(S(=O)(=O)n2cc(-c3cc(C[C@H]4C5CCC(CC5)[C@@H]4C)c(F)cn3)c3cc(F)cnc32)cc1.Fc1cnc(Cl)cc1I.Fc1cnc2[nH]cc(-c3cc(C[C@@H]4CC5CCC4CC5)c(F)cn3)c2c1.O=C=O.O=C=O.O=C=O.

What is the InChIKey of 3-[4-[[(2S)-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoro-2-pyridinyl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;tris(carbon dioxide);2-chloro-5-fluoro-4-iodopyridine;5-fluoro-3-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-2-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-3-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridine;methyl (2S,3S)-3-aminobicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[(2-chloro-5-fluoro-4-pyridinyl)methyl]bicyclo[2.2.2]octane-2-carboxylate?

The InChIKey is OCFLVOFAVABXLM-MZZNMGLOSA-N. The full InChI is InChI=1S/C29H29F2N3O2S.C22H23F2N3.C21H21F2N3.C16H19ClFNO2.C10H17NO2.C5H2ClFIN.3CO2/c1-17-3-9-23(10-4-17)37(35,36)34-16-26(25-13-22(30)14-33-29(25)34)28-12-21(27(31)15-32-28)11-24-18(2)19-5-7-20(24)8-6-19;1-12-13-2-4-14(5-3-13)17(12)6-15-7-21(25-11-20(15)24)19-10-27-22-18(19)8-16(23)9-26-22;22-16-8-17-18(10-26-21(17)25-9-16)20-7-15(19(23)11-24-20)6-14-5-12-1-3-13(14)4-2-12;1-21-16(20)15-10-4-2-9(3-5-10)12(15)6-11-7-14(17)19-8-13(11)18;1-13-10(12)8-6-2-4-7(5-3-6)9(8)11;6-5-1-4(8)3(7)2-9-5;3*2-1-3/h3-4,9-10,12-16,18-20,24H,5-8,11H2,1-2H3;7-14,17H,2-6H2,1H3,(H,26,27);7-14H,1-6H2,(H,25,26);7-10,12,15H,2-6H2,1H3;6-9H,2-5,11H2,1H3;1-2H;;;/t18-,19?,20?,24+;12-,13?,14?,17+;12?,13?,14-;9?,10?,12-,15-;6?,7?,8-,9-;;;;/m00000..../s1.

What are the key properties of 3-[4-[[(2S)-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoro-2-pyridinyl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;tris(carbon dioxide);2-chloro-5-fluoro-4-iodopyridine;5-fluoro-3-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-2-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-3-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridine;methyl (2S,3S)-3-aminobicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[(2-chloro-5-fluoro-4-pyridinyl)methyl]bicyclo[2.2.2]octane-2-carboxylate?

3-[4-[[(2S)-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoro-2-pyridinyl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;tris(carbon dioxide);2-chloro-5-fluoro-4-iodopyridine;5-fluoro-3-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-2-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-3-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridine;methyl (2S,3S)-3-aminobicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[(2-chloro-5-fluoro-4-pyridinyl)methyl]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 2126.99 g/mol, XLogP of 22.62, 15 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[(2S)-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoro-2-pyridinyl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;tris(carbon dioxide);2-chloro-5-fluoro-4-iodopyridine;5-fluoro-3-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-2-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-3-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridine;methyl (2S,3S)-3-aminobicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[(2-chloro-5-fluoro-4-pyridinyl)methyl]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 159951906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).