(2R,3R)-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;methyl (2S,3S)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2R)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate

C112H109ClF7N21O10 — CID 158120276

About (2R,3R)-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;methyl (2S,3S)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2R)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate

(2R,3R)-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;methyl (2S,3S)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2R)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 158120276) has the molecular formula C112H109ClF7N21O10 and a molecular weight of 2077.68 g/mol. Its IUPAC name is (2R,3R)-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;methyl (2S,3S)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2R)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

• Compound Name: (2R,3R)-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;methyl (2S,3S)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2R)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate
• PubChem CID: 158120276
• Molecular Formula: C112H109ClF7N21O10
• Molecular Weight: 2077.68 g/mol
• Exact Mass: 2075.82
• IUPAC Name: (2R,3R)-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;methyl (2S,3S)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2R)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate
• SMILES: COC(=O)[C@@H]1C2CCC(CC2)C1Cc1cncc(-c2c[nH]c3ncc(F)cc23)n1.COC(=O)[C@H]1C2CCC(CC2)C1Cc1cncc(-c2c[nH]c3ncc(F)cc23)n1.O=C(O)[C@@H]1C2CCC(CC2)[C@H]1Cc1nc(Cl)nc(-c2c[nH]c3ncc(F)cc23)n1.[C-]#[N+]c1cc(F)c(CC2C3CCC(CC3)[C@H]2C(=O)OC)nc1-c1c[nH]c2ncc(F)cc12.[C-]#[N+]c1cc(F)c(C[C@H]2C3CCC(CC3)[C@@H]2C(=O)OC)nc1-c1c[nH]c2ncc(F)cc12
• InChI: InChI=1S/2C24H22F2N4O2.2C22H23FN4O2.C20H19ClFN5O2/c2*1-27-20-9-18(26)19(8-15-12-3-5-13(6-4-12)21(15)24(31)32-2)30-22(20)17-11-29-23-16(17)7-14(25)10-28-23;2*1-29-22(28)20-13-4-2-12(3-5-13)16(20)7-15-9-24-11-19(27-15)18-10-26-21-17(18)6-14(23)8-25-21;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/h2*7,9-13,15,21H,3-6,8H2,2H3,(H,28,29);2*6,8-13,16,20H,2-5,7H2,1H3,(H,25,26);5,7-10,12,16H,1-4,6H2,(H,23,24)(H,28,29)/t12?,13?,15?,21-;12?,13?,15-,21-;2*12?,13?,16?,20-;9?,10?,12-,16-/m10101/s1
• InChIKey: FRNFQGGKZNAJCT-YLOZFHJXSA-N
• XLogP: 22.18
• TPSA: 410.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 20
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2077.68
LogP ≤ 5	22.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

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 (2R,3R)-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;methyl (2S,3S)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2R)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate?

The IUPAC name of (2R,3R)-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;methyl (2S,3S)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2R)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate (CID 158120276) is (2R,3R)-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;methyl (2S,3S)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2R)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate.

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

The canonical SMILES for (2R,3R)-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;methyl (2S,3S)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2R)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate is COC(=O)[C@@H]1C2CCC(CC2)C1Cc1cncc(-c2c[nH]c3ncc(F)cc23)n1.COC(=O)[C@H]1C2CCC(CC2)C1Cc1cncc(-c2c[nH]c3ncc(F)cc23)n1.O=C(O)[C@@H]1C2CCC(CC2)[C@H]1Cc1nc(Cl)nc(-c2c[nH]c3ncc(F)cc23)n1.[C-]#[N+]c1cc(F)c(CC2C3CCC(CC3)[C@H]2C(=O)OC)nc1-c1c[nH]c2ncc(F)cc12.[C-]#[N+]c1cc(F)c(C[C@H]2C3CCC(CC3)[C@@H]2C(=O)OC)nc1-c1c[nH]c2ncc(F)cc12.

What is the InChIKey of (2R,3R)-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;methyl (2S,3S)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2R)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate?

The InChIKey is FRNFQGGKZNAJCT-YLOZFHJXSA-N. The full InChI is InChI=1S/2C24H22F2N4O2.2C22H23FN4O2.C20H19ClFN5O2/c2*1-27-20-9-18(26)19(8-15-12-3-5-13(6-4-12)21(15)24(31)32-2)30-22(20)17-11-29-23-16(17)7-14(25)10-28-23;2*1-29-22(28)20-13-4-2-12(3-5-13)16(20)7-15-9-24-11-19(27-15)18-10-26-21-17(18)6-14(23)8-25-21;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/h2*7,9-13,15,21H,3-6,8H2,2H3,(H,28,29);2*6,8-13,16,20H,2-5,7H2,1H3,(H,25,26);5,7-10,12,16H,1-4,6H2,(H,23,24)(H,28,29)/t12?,13?,15?,21-;12?,13?,15-,21-;2*12?,13?,16?,20-;9?,10?,12-,16-/m10101/s1.

What are the key properties of (2R,3R)-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;methyl (2S,3S)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2R)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate?

(2R,3R)-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;methyl (2S,3S)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2R)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 2077.68 g/mol, XLogP of 22.18, 20 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-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;methyl (2S,3S)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2R)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 158120276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).