tert-butyl 4-[4-[1-(benzenesulfonyl)-3-[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]pyridine-3-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate;3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine

C103H105F6N21O10S — CID 159465876

About tert-butyl 4-[4-[1-(benzenesulfonyl)-3-[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]pyridine-3-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate;3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine

tert-butyl 4-[4-[1-(benzenesulfonyl)-3-[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]pyridine-3-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate;3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 159465876) has the molecular formula C103H105F6N21O10S and a molecular weight of 1943.16 g/mol. Its IUPAC name is tert-butyl 4-[4-[1-(benzenesulfonyl)-3-[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]pyridine-3-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate;3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[1-(benzenesulfonyl)-3-[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]pyridine-3-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate;3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 159465876
• Molecular Formula: C103H105F6N21O10S
• Molecular Weight: 1943.16 g/mol
• Exact Mass: 1941.80
• IUPAC Name: tert-butyl 4-[4-[1-(benzenesulfonyl)-3-[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]pyridine-3-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate;3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
• SMILES: COc1ncc(F)cc1CCc1ccc(C(=O)c2cn(S(=O)(=O)c3ccccc3)c3ncc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)cc23)c(F)n1.COc1ncc(F)cc1CCc1ccc(Cc2c[nH]c3ncc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)cc23)c(F)n1.COc1ncc(F)cc1CCc1ccc(Cc2c[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)c(F)n1
• InChI: InChI=1S/C40H39F2N7O6S.C34H37F2N7O3.C29H29F2N7O/c1-40(2,3)55-39(51)47-16-14-30(15-17-47)48-23-27(21-45-48)26-19-33-34(24-49(37(33)43-20-26)56(52,53)31-8-6-5-7-9-31)35(50)32-13-12-29(46-36(32)42)11-10-25-18-28(41)22-44-38(25)54-4;1-34(2,3)46-33(44)42-11-9-28(10-12-42)43-20-25(18-40-43)23-15-29-24(17-38-31(29)37-16-23)13-21-5-7-27(41-30(21)36)8-6-22-14-26(35)19-39-32(22)45-4;1-39-29-19(11-23(30)16-35-29)3-5-24-4-2-18(27(31)37-24)10-21-14-34-28-26(21)12-20(13-33-28)22-15-36-38(17-22)25-6-8-32-9-7-25/h5-9,12-13,18-24,30H,10-11,14-17H2,1-4H3;5,7,14-20,28H,6,8-13H2,1-4H3,(H,37,38);2,4,11-17,25,32H,3,5-10H2,1H3,(H,33,34)
• InChIKey: LVEBVCLACSHMOZ-UHFFFAOYSA-N
• XLogP: 18.06
• TPSA: 355.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 26
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1943.16
LogP ≤ 5	18.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[1-(benzenesulfonyl)-3-[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]pyridine-3-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate;3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of tert-butyl 4-[4-[1-(benzenesulfonyl)-3-[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]pyridine-3-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate;3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine (CID 159465876) is tert-butyl 4-[4-[1-(benzenesulfonyl)-3-[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]pyridine-3-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate;3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for tert-butyl 4-[4-[1-(benzenesulfonyl)-3-[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]pyridine-3-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate;3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for tert-butyl 4-[4-[1-(benzenesulfonyl)-3-[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]pyridine-3-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate;3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine is COc1ncc(F)cc1CCc1ccc(C(=O)c2cn(S(=O)(=O)c3ccccc3)c3ncc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)cc23)c(F)n1.COc1ncc(F)cc1CCc1ccc(Cc2c[nH]c3ncc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)cc23)c(F)n1.COc1ncc(F)cc1CCc1ccc(Cc2c[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)c(F)n1.

What is the InChIKey of tert-butyl 4-[4-[1-(benzenesulfonyl)-3-[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]pyridine-3-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate;3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is LVEBVCLACSHMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39F2N7O6S.C34H37F2N7O3.C29H29F2N7O/c1-40(2,3)55-39(51)47-16-14-30(15-17-47)48-23-27(21-45-48)26-19-33-34(24-49(37(33)43-20-26)56(52,53)31-8-6-5-7-9-31)35(50)32-13-12-29(46-36(32)42)11-10-25-18-28(41)22-44-38(25)54-4;1-34(2,3)46-33(44)42-11-9-28(10-12-42)43-20-25(18-40-43)23-15-29-24(17-38-31(29)37-16-23)13-21-5-7-27(41-30(21)36)8-6-22-14-26(35)19-39-32(22)45-4;1-39-29-19(11-23(30)16-35-29)3-5-24-4-2-18(27(31)37-24)10-21-14-34-28-26(21)12-20(13-33-28)22-15-36-38(17-22)25-6-8-32-9-7-25/h5-9,12-13,18-24,30H,10-11,14-17H2,1-4H3;5,7,14-20,28H,6,8-13H2,1-4H3,(H,37,38);2,4,11-17,25,32H,3,5-10H2,1H3,(H,33,34).

What are the key properties of tert-butyl 4-[4-[1-(benzenesulfonyl)-3-[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]pyridine-3-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate;3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?

tert-butyl 4-[4-[1-(benzenesulfonyl)-3-[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]pyridine-3-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate;3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 1943.16 g/mol, XLogP of 18.06, 26 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[1-(benzenesulfonyl)-3-[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]pyridine-3-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate;3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 159465876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).