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

C115H111Cl4F10N15O7 — CID 161448941

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

1-[(2S,3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;1-[(2R,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;1-[(2S,3S)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;methyl (2R,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 161448941) has the molecular formula C115H111Cl4F10N15O7 and a molecular weight of 2147.04 g/mol. Its IUPAC name is 1-[(2S,3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;1-[(2R,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;1-[(2S,3S)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;methyl (2R,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

• Compound Name: 1-[(2S,3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;1-[(2R,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;1-[(2S,3S)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;methyl (2R,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate
• PubChem CID: 161448941
• Molecular Formula: C115H111Cl4F10N15O7
• Molecular Weight: 2147.04 g/mol
• Exact Mass: 2143.74
• IUPAC Name: 1-[(2S,3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;1-[(2R,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;1-[(2S,3S)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;methyl (2R,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate
• SMILES: CC(=O)[C@@H]1C2CCC(CC2)[C@H]1Cc1nc(-c2c[nH]c3ncc(Cl)cc23)c(F)cc1F.CC(=O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2c[nH]c3ncc(Cl)cc23)c(F)cc1F.CC(=O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2c[nH]c3ncc(F)cc23)ccc1F.COC(=O)[C@@H]1C2CCC(CC2)[C@H]1Cc1nc(-c2c[nH]c3ncc(Cl)cc23)c(F)cc1F.COC(=O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2c[nH]c3ncc(Cl)cc23)c(F)cc1F
• InChI: InChI=1S/2C23H22ClF2N3O2.2C23H22ClF2N3O.C23H23F2N3O/c2*1-31-23(30)20-12-4-2-11(3-5-12)14(20)7-19-17(25)8-18(26)21(29-19)16-10-28-22-15(16)6-13(24)9-27-22;2*1-11(30)21-13-4-2-12(3-5-13)15(21)7-20-18(25)8-19(26)22(29-20)17-10-28-23-16(17)6-14(24)9-27-23;1-12(29)22-14-4-2-13(3-5-14)16(22)9-21-19(25)6-7-20(28-21)18-11-27-23-17(18)8-15(24)10-26-23/h2*6,8-12,14,20H,2-5,7H2,1H3,(H,27,28);2*6,8-10,12-13,15,21H,2-5,7H2,1H3,(H,27,28);6-8,10-11,13-14,16,22H,2-5,9H2,1H3,(H,26,27)/t2*11?,12?,14-,20-;2*12?,13?,15-,21-;13?,14?,16-,22-/m10100/s1
• InChIKey: WAGOZVYXEYCFKY-NYDRGOMBSA-N
• XLogP: 27.22
• TPSA: 311.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2147.04
LogP ≤ 5	27.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;1-[(2R,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;1-[(2S,3S)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;methyl (2R,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate?

The IUPAC name of 1-[(2S,3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;1-[(2R,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;1-[(2S,3S)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;methyl (2R,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate (CID 161448941) is 1-[(2S,3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;1-[(2R,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;1-[(2S,3S)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;methyl (2R,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate.

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

The canonical SMILES for 1-[(2S,3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;1-[(2R,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;1-[(2S,3S)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;methyl (2R,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate is CC(=O)[C@@H]1C2CCC(CC2)[C@H]1Cc1nc(-c2c[nH]c3ncc(Cl)cc23)c(F)cc1F.CC(=O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2c[nH]c3ncc(Cl)cc23)c(F)cc1F.CC(=O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2c[nH]c3ncc(F)cc23)ccc1F.COC(=O)[C@@H]1C2CCC(CC2)[C@H]1Cc1nc(-c2c[nH]c3ncc(Cl)cc23)c(F)cc1F.COC(=O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2c[nH]c3ncc(Cl)cc23)c(F)cc1F.

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

The InChIKey is WAGOZVYXEYCFKY-NYDRGOMBSA-N. The full InChI is InChI=1S/2C23H22ClF2N3O2.2C23H22ClF2N3O.C23H23F2N3O/c2*1-31-23(30)20-12-4-2-11(3-5-12)14(20)7-19-17(25)8-18(26)21(29-19)16-10-28-22-15(16)6-13(24)9-27-22;2*1-11(30)21-13-4-2-12(3-5-13)15(21)7-20-18(25)8-19(26)22(29-20)17-10-28-23-16(17)6-14(24)9-27-23;1-12(29)22-14-4-2-13(3-5-14)16(22)9-21-19(25)6-7-20(28-21)18-11-27-23-17(18)8-15(24)10-26-23/h2*6,8-12,14,20H,2-5,7H2,1H3,(H,27,28);2*6,8-10,12-13,15,21H,2-5,7H2,1H3,(H,27,28);6-8,10-11,13-14,16,22H,2-5,9H2,1H3,(H,26,27)/t2*11?,12?,14-,20-;2*12?,13?,15-,21-;13?,14?,16-,22-/m10100/s1.

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

1-[(2S,3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;1-[(2R,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;1-[(2S,3S)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;methyl (2R,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 2147.04 g/mol, XLogP of 27.22, 20 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;1-[(2R,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;1-[(2S,3S)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;methyl (2R,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 161448941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).