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-[[6-[5-(1,1-difluoroethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyanopyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2R,3R)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate

C122H114ClF7N18O16S4 — CID 158271238

About 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-[[6-[5-(1,1-difluoroethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyanopyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2R,3R)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]bicyclo[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-[[6-[5-(1,1-difluoroethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyanopyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2R,3R)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 158271238) has the molecular formula C122H114ClF7N18O16S4 and a molecular weight of 2385.07 g/mol. Its IUPAC name is 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-[[6-[5-(1,1-difluoroethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyanopyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2R,3R)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

• Compound Name: 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-[[6-[5-(1,1-difluoroethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyanopyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2R,3R)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate
• PubChem CID: 158271238
• Molecular Formula: C122H114ClF7N18O16S4
• Molecular Weight: 2385.07 g/mol
• Exact Mass: 2382.71
• IUPAC Name: 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-[[6-[5-(1,1-difluoroethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyanopyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2R,3R)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate
• SMILES: COC(=O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(Cl)nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)n1.[C-]#[N+]c1cc(F)c(C[C@@H]2C3CCC(CC3)[C@H]2C(=O)OC)nc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(F)cc12.[C-]#[N+]c1cc(F)c(C[C@H]2C3CCC(CC3)[C@@H]2C(=O)OC)nc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(F)cc12.[C-]#[N+]c1ncc(C[C@H]2C3CCC(CC3)[C@@H]2C(=O)OC)nc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(C(C)(F)F)cc12
• InChI: InChI=1S/C32H31F2N5O4S.2C31H28F2N4O4S.C28H27ClFN5O4S/c1-18-5-11-23(12-6-18)44(41,42)39-17-26(25-13-21(32(2,33)34)15-37-30(25)39)28-29(35-3)36-16-22(38-28)14-24-19-7-9-20(10-8-19)27(24)31(40)43-4;2*1-17-4-10-21(11-5-17)42(39,40)37-16-24(23-12-20(32)15-35-30(23)37)29-27(34-2)14-25(33)26(36-29)13-22-18-6-8-19(9-7-18)28(22)31(38)41-3;1-15-3-9-19(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/h5-6,11-13,15-17,19-20,24,27H,7-10,14H2,1-2,4H3;2*4-5,10-12,14-16,18-19,22,28H,6-9,13H2,1,3H3;3-4,9-11,13-14,16-17,20,24H,5-8,12H2,1-2H3/t19?,20?,24-,27-;2*18?,19?,22-,28-;16?,17?,20-,24-/m0100/s1
• InChIKey: GJBCJTHHKNTNIG-XPSXVVOVSA-N
• XLogP: 23.94
• TPSA: 416.35 Ų
• H-Bond Acceptors: 31
• Rotatable Bonds: 25
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2385.07
LogP ≤ 5	23.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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-[[6-[5-(1,1-difluoroethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyanopyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2R,3R)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate?

The IUPAC name of 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-[[6-[5-(1,1-difluoroethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyanopyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2R,3R)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate (CID 158271238) is 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-[[6-[5-(1,1-difluoroethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyanopyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2R,3R)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate.

What is the SMILES notation for 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-[[6-[5-(1,1-difluoroethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyanopyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2R,3R)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate?

The canonical SMILES for 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-[[6-[5-(1,1-difluoroethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyanopyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2R,3R)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate is COC(=O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(Cl)nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)n1.[C-]#[N+]c1cc(F)c(C[C@@H]2C3CCC(CC3)[C@H]2C(=O)OC)nc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(F)cc12.[C-]#[N+]c1cc(F)c(C[C@H]2C3CCC(CC3)[C@@H]2C(=O)OC)nc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(F)cc12.[C-]#[N+]c1ncc(C[C@H]2C3CCC(CC3)[C@@H]2C(=O)OC)nc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(C(C)(F)F)cc12.

What is the InChIKey of 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-[[6-[5-(1,1-difluoroethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyanopyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2R,3R)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate?

The InChIKey is GJBCJTHHKNTNIG-XPSXVVOVSA-N. The full InChI is InChI=1S/C32H31F2N5O4S.2C31H28F2N4O4S.C28H27ClFN5O4S/c1-18-5-11-23(12-6-18)44(41,42)39-17-26(25-13-21(32(2,33)34)15-37-30(25)39)28-29(35-3)36-16-22(38-28)14-24-19-7-9-20(10-8-19)27(24)31(40)43-4;2*1-17-4-10-21(11-5-17)42(39,40)37-16-24(23-12-20(32)15-35-30(23)37)29-27(34-2)14-25(33)26(36-29)13-22-18-6-8-19(9-7-18)28(22)31(38)41-3;1-15-3-9-19(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/h5-6,11-13,15-17,19-20,24,27H,7-10,14H2,1-2,4H3;2*4-5,10-12,14-16,18-19,22,28H,6-9,13H2,1,3H3;3-4,9-11,13-14,16-17,20,24H,5-8,12H2,1-2H3/t19?,20?,24-,27-;2*18?,19?,22-,28-;16?,17?,20-,24-/m0100/s1.

What are the key properties of 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-[[6-[5-(1,1-difluoroethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyanopyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2R,3R)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]bicyclo[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-[[6-[5-(1,1-difluoroethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyanopyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2R,3R)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 2385.07 g/mol, XLogP of 23.94, 25 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 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-[[6-[5-(1,1-difluoroethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyanopyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2R,3R)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 158271238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).