(2S,3S)-3-[[4-chloro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;ethane;methane;methyl (2S,3S)-3-aminobicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[4-chloro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3,5-triazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]bicyclo[2.2.2]octane-2-carboxylate;2,4,6-trichloro-1,3,5-triazine

C77H89Cl7F2N18O10S — CID 158334241

About (2S,3S)-3-[[4-chloro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;ethane;methane;methyl (2S,3S)-3-aminobicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[4-chloro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3,5-triazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]bicyclo[2.2.2]octane-2-carboxylate;2,4,6-trichloro-1,3,5-triazine

(2S,3S)-3-[[4-chloro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;ethane;methane;methyl (2S,3S)-3-aminobicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[4-chloro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3,5-triazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]bicyclo[2.2.2]octane-2-carboxylate;2,4,6-trichloro-1,3,5-triazine (PubChem CID 158334241) has the molecular formula C77H89Cl7F2N18O10S and a molecular weight of 1744.91 g/mol. Its IUPAC name is (2S,3S)-3-[[4-chloro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;ethane;methane;methyl (2S,3S)-3-aminobicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[4-chloro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3,5-triazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]bicyclo[2.2.2]octane-2-carboxylate;2,4,6-trichloro-1,3,5-triazine.

Molecular Properties

• Compound Name: (2S,3S)-3-[[4-chloro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;ethane;methane;methyl (2S,3S)-3-aminobicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[4-chloro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3,5-triazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]bicyclo[2.2.2]octane-2-carboxylate;2,4,6-trichloro-1,3,5-triazine
• PubChem CID: 158334241
• Molecular Formula: C77H89Cl7F2N18O10S
• Molecular Weight: 1744.91 g/mol
• Exact Mass: 1740.45
• IUPAC Name: (2S,3S)-3-[[4-chloro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;ethane;methane;methyl (2S,3S)-3-aminobicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[4-chloro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3,5-triazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]bicyclo[2.2.2]octane-2-carboxylate;2,4,6-trichloro-1,3,5-triazine
• SMILES: C.CC.COC(=O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(Cl)nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)n1.COC(=O)[C@H]1C2CCC(CC2)[C@@H]1N.COC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(Cl)nc(Cl)n1.Clc1nc(Cl)nc(Cl)n1.O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(Cl)nc(-c2c[nH]c3ncc(F)cc23)n1
• InChI: InChI=1S/C28H27ClFN5O4S.C20H19ClFN5O2.C13H16Cl2N4O2.C10H17NO2.C3Cl3N3.C2H6.CH4/c1-15-3-9-19(10-4-15)40(37,38)35-14-22(21-11-18(30)13-31-26(21)35)25-32-23(33-28(29)34-25)12-20-16-5-7-17(8-6-16)24(20)27(36)39-2;21-20-26-15(6-12-9-1-3-10(4-2-9)16(12)19(28)29)25-18(27-20)14-8-24-17-13(14)5-11(22)7-23-17;1-21-10(20)8-6-2-4-7(5-3-6)9(8)16-13-18-11(14)17-12(15)19-13;1-13-10(12)8-6-2-4-7(5-3-6)9(8)11;4-1-7-2(5)9-3(6)8-1;1-2;/h3-4,9-11,13-14,16-17,20,24H,5-8,12H2,1-2H3;5,7-10,12,16H,1-4,6H2,(H,23,24)(H,28,29);6-9H,2-5H2,1H3,(H,16,17,18,19);6-9H,2-5,11H2,1H3;;1-2H3;1H4/t16?,17?,20-,24-;9?,10?,12-,16-;2*6?,7?,8-,9-;;;/m0000.../s1
• InChIKey: GQJPHCJCPIPDRR-NCCNCOHPSA-N
• XLogP: 15.87
• TPSA: 389.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 14
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1744.91
LogP ≤ 5	15.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[4-chloro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;ethane;methane;methyl (2S,3S)-3-aminobicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[4-chloro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3,5-triazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]bicyclo[2.2.2]octane-2-carboxylate;2,4,6-trichloro-1,3,5-triazine?

The IUPAC name of (2S,3S)-3-[[4-chloro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;ethane;methane;methyl (2S,3S)-3-aminobicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[4-chloro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3,5-triazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]bicyclo[2.2.2]octane-2-carboxylate;2,4,6-trichloro-1,3,5-triazine (CID 158334241) is (2S,3S)-3-[[4-chloro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;ethane;methane;methyl (2S,3S)-3-aminobicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[4-chloro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3,5-triazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]bicyclo[2.2.2]octane-2-carboxylate;2,4,6-trichloro-1,3,5-triazine.

What is the SMILES notation for (2S,3S)-3-[[4-chloro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;ethane;methane;methyl (2S,3S)-3-aminobicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[4-chloro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3,5-triazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]bicyclo[2.2.2]octane-2-carboxylate;2,4,6-trichloro-1,3,5-triazine?

The canonical SMILES for (2S,3S)-3-[[4-chloro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;ethane;methane;methyl (2S,3S)-3-aminobicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[4-chloro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3,5-triazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]bicyclo[2.2.2]octane-2-carboxylate;2,4,6-trichloro-1,3,5-triazine is C.CC.COC(=O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(Cl)nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)n1.COC(=O)[C@H]1C2CCC(CC2)[C@@H]1N.COC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(Cl)nc(Cl)n1.Clc1nc(Cl)nc(Cl)n1.O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(Cl)nc(-c2c[nH]c3ncc(F)cc23)n1.

What is the InChIKey of (2S,3S)-3-[[4-chloro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;ethane;methane;methyl (2S,3S)-3-aminobicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[4-chloro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3,5-triazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]bicyclo[2.2.2]octane-2-carboxylate;2,4,6-trichloro-1,3,5-triazine?

The InChIKey is GQJPHCJCPIPDRR-NCCNCOHPSA-N. The full InChI is InChI=1S/C28H27ClFN5O4S.C20H19ClFN5O2.C13H16Cl2N4O2.C10H17NO2.C3Cl3N3.C2H6.CH4/c1-15-3-9-19(10-4-15)40(37,38)35-14-22(21-11-18(30)13-31-26(21)35)25-32-23(33-28(29)34-25)12-20-16-5-7-17(8-6-16)24(20)27(36)39-2;21-20-26-15(6-12-9-1-3-10(4-2-9)16(12)19(28)29)25-18(27-20)14-8-24-17-13(14)5-11(22)7-23-17;1-21-10(20)8-6-2-4-7(5-3-6)9(8)16-13-18-11(14)17-12(15)19-13;1-13-10(12)8-6-2-4-7(5-3-6)9(8)11;4-1-7-2(5)9-3(6)8-1;1-2;/h3-4,9-11,13-14,16-17,20,24H,5-8,12H2,1-2H3;5,7-10,12,16H,1-4,6H2,(H,23,24)(H,28,29);6-9H,2-5H2,1H3,(H,16,17,18,19);6-9H,2-5,11H2,1H3;;1-2H3;1H4/t16?,17?,20-,24-;9?,10?,12-,16-;2*6?,7?,8-,9-;;;/m0000.../s1.

What are the key properties of (2S,3S)-3-[[4-chloro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;ethane;methane;methyl (2S,3S)-3-aminobicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[4-chloro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3,5-triazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]bicyclo[2.2.2]octane-2-carboxylate;2,4,6-trichloro-1,3,5-triazine?

(2S,3S)-3-[[4-chloro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;ethane;methane;methyl (2S,3S)-3-aminobicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[4-chloro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3,5-triazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]bicyclo[2.2.2]octane-2-carboxylate;2,4,6-trichloro-1,3,5-triazine has a molecular weight of 1744.91 g/mol, XLogP of 15.87, 14 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-[[4-chloro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;ethane;methane;methyl (2S,3S)-3-aminobicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[4-chloro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3,5-triazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]bicyclo[2.2.2]octane-2-carboxylate;2,4,6-trichloro-1,3,5-triazine is sourced from PubChem (CID 158334241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).