carbon dioxide;2,6-dichloro-4-(trifluoromethyl)pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(2S,3S)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-methyl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-methylbicyclo[2.2.2]octan-2-amine;methyl (2S,3S)-3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-methyl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate

C104H113BCl3F9N14O14S2 — CID 159593297

About carbon dioxide;2,6-dichloro-4-(trifluoromethyl)pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(2S,3S)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-methyl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-methylbicyclo[2.2.2]octan-2-amine;methyl (2S,3S)-3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-methyl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate

carbon dioxide;2,6-dichloro-4-(trifluoromethyl)pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(2S,3S)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-methyl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-methylbicyclo[2.2.2]octan-2-amine;methyl (2S,3S)-3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-methyl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 159593297) has the molecular formula C104H113BCl3F9N14O14S2 and a molecular weight of 2135.42 g/mol. Its IUPAC name is carbon dioxide;2,6-dichloro-4-(trifluoromethyl)pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(2S,3S)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-methyl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-methylbicyclo[2.2.2]octan-2-amine;methyl (2S,3S)-3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-methyl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

• Compound Name: carbon dioxide;2,6-dichloro-4-(trifluoromethyl)pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(2S,3S)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-methyl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-methylbicyclo[2.2.2]octan-2-amine;methyl (2S,3S)-3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-methyl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate
• PubChem CID: 159593297
• Molecular Formula: C104H113BCl3F9N14O14S2
• Molecular Weight: 2135.42 g/mol
• Exact Mass: 2132.70
• IUPAC Name: carbon dioxide;2,6-dichloro-4-(trifluoromethyl)pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(2S,3S)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-methyl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-methylbicyclo[2.2.2]octan-2-amine;methyl (2S,3S)-3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-methyl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate
• SMILES: COC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1cc(C(F)(F)F)cc(Cl)n1.COC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1cc(C)cc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)n1.C[C@H]1C2CCC(CC2)[C@@H]1N.Cc1cc(N[C@H]2C3CCC(CC3)[C@@H]2C(=O)O)nc(-c2c[nH]c3ncc(F)cc23)c1.Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(F)cnc32)cc1.FC(F)(F)c1cc(Cl)nc(Cl)c1.O=C=O
• InChI: InChI=1S/C30H31FN4O4S.C22H23FN4O2.C20H22BFN2O4S.C16H18ClF3N2O2.C9H17N.C6H2Cl2F3N.CO2/c1-17-4-10-22(11-5-17)40(37,38)35-16-24(23-14-21(31)15-32-29(23)35)25-12-18(2)13-26(33-25)34-28-20-8-6-19(7-9-20)27(28)30(36)39-3;1-11-6-17(16-10-25-21-15(16)8-14(23)9-24-21)26-18(7-11)27-20-13-4-2-12(3-5-13)19(20)22(28)29;1-13-6-8-15(9-7-13)29(25,26)24-12-17(16-10-14(22)11-23-18(16)24)21-27-19(2,3)20(4,5)28-21;1-24-15(23)13-8-2-4-9(5-3-8)14(13)22-12-7-10(16(18,19)20)6-11(17)21-12;1-6-7-2-4-8(5-3-7)9(6)10;7-4-1-3(6(9,10)11)2-5(8)12-4;2-1-3/h4-5,10-16,19-20,27-28H,6-9H2,1-3H3,(H,33,34);6-10,12-13,19-20H,2-5H2,1H3,(H,24,25)(H,26,27)(H,28,29);6-12H,1-5H3;6-9,13-14H,2-5H2,1H3,(H,21,22);6-9H,2-5,10H2,1H3;1-2H;/t19?,20?,27-,28-;12?,13?,19-,20-;;8?,9?,13-,14-;6-,7?,8?,9+;;/m00.00../s1
• InChIKey: MKMZBRLGVCKJAM-MVDMSOQNSA-N
• XLogP: 21.61
• TPSA: 388.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 16
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2135.42
LogP ≤ 5	21.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;2,6-dichloro-4-(trifluoromethyl)pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(2S,3S)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-methyl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-methylbicyclo[2.2.2]octan-2-amine;methyl (2S,3S)-3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-methyl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate?

The IUPAC name of carbon dioxide;2,6-dichloro-4-(trifluoromethyl)pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(2S,3S)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-methyl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-methylbicyclo[2.2.2]octan-2-amine;methyl (2S,3S)-3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-methyl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate (CID 159593297) is carbon dioxide;2,6-dichloro-4-(trifluoromethyl)pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(2S,3S)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-methyl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-methylbicyclo[2.2.2]octan-2-amine;methyl (2S,3S)-3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-methyl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate.

What is the SMILES notation for carbon dioxide;2,6-dichloro-4-(trifluoromethyl)pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(2S,3S)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-methyl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-methylbicyclo[2.2.2]octan-2-amine;methyl (2S,3S)-3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-methyl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate?

The canonical SMILES for carbon dioxide;2,6-dichloro-4-(trifluoromethyl)pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(2S,3S)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-methyl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-methylbicyclo[2.2.2]octan-2-amine;methyl (2S,3S)-3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-methyl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate is COC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1cc(C(F)(F)F)cc(Cl)n1.COC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1cc(C)cc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)n1.C[C@H]1C2CCC(CC2)[C@@H]1N.Cc1cc(N[C@H]2C3CCC(CC3)[C@@H]2C(=O)O)nc(-c2c[nH]c3ncc(F)cc23)c1.Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(F)cnc32)cc1.FC(F)(F)c1cc(Cl)nc(Cl)c1.O=C=O.

What is the InChIKey of carbon dioxide;2,6-dichloro-4-(trifluoromethyl)pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(2S,3S)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-methyl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-methylbicyclo[2.2.2]octan-2-amine;methyl (2S,3S)-3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-methyl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate?

The InChIKey is MKMZBRLGVCKJAM-MVDMSOQNSA-N. The full InChI is InChI=1S/C30H31FN4O4S.C22H23FN4O2.C20H22BFN2O4S.C16H18ClF3N2O2.C9H17N.C6H2Cl2F3N.CO2/c1-17-4-10-22(11-5-17)40(37,38)35-16-24(23-14-21(31)15-32-29(23)35)25-12-18(2)13-26(33-25)34-28-20-8-6-19(7-9-20)27(28)30(36)39-3;1-11-6-17(16-10-25-21-15(16)8-14(23)9-24-21)26-18(7-11)27-20-13-4-2-12(3-5-13)19(20)22(28)29;1-13-6-8-15(9-7-13)29(25,26)24-12-17(16-10-14(22)11-23-18(16)24)21-27-19(2,3)20(4,5)28-21;1-24-15(23)13-8-2-4-9(5-3-8)14(13)22-12-7-10(16(18,19)20)6-11(17)21-12;1-6-7-2-4-8(5-3-7)9(6)10;7-4-1-3(6(9,10)11)2-5(8)12-4;2-1-3/h4-5,10-16,19-20,27-28H,6-9H2,1-3H3,(H,33,34);6-10,12-13,19-20H,2-5H2,1H3,(H,24,25)(H,26,27)(H,28,29);6-12H,1-5H3;6-9,13-14H,2-5H2,1H3,(H,21,22);6-9H,2-5,10H2,1H3;1-2H;/t19?,20?,27-,28-;12?,13?,19-,20-;;8?,9?,13-,14-;6-,7?,8?,9+;;/m00.00../s1.

What are the key properties of carbon dioxide;2,6-dichloro-4-(trifluoromethyl)pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(2S,3S)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-methyl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-methylbicyclo[2.2.2]octan-2-amine;methyl (2S,3S)-3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-methyl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate?

carbon dioxide;2,6-dichloro-4-(trifluoromethyl)pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(2S,3S)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-methyl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-methylbicyclo[2.2.2]octan-2-amine;methyl (2S,3S)-3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-methyl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 2135.42 g/mol, XLogP of 21.61, 16 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;2,6-dichloro-4-(trifluoromethyl)pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(2S,3S)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-methyl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-methylbicyclo[2.2.2]octan-2-amine;methyl (2S,3S)-3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-methyl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 159593297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).