tert-butyl 4-[[3-amino-2-[1-(benzenesulfonyl)-3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]piperidine-1-carboxylate;tert-butyl 4-[[3-amino-2-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]piperidine-1-carboxylate;2-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-piperidin-4-yliminoprop-1-en-1-amine;methane

C107H129F6N21O9S — CID 158842995

About tert-butyl 4-[[3-amino-2-[1-(benzenesulfonyl)-3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]piperidine-1-carboxylate;tert-butyl 4-[[3-amino-2-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]piperidine-1-carboxylate;2-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-piperidin-4-yliminoprop-1-en-1-amine;methane

tert-butyl 4-[[3-amino-2-[1-(benzenesulfonyl)-3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]piperidine-1-carboxylate;tert-butyl 4-[[3-amino-2-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]piperidine-1-carboxylate;2-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-piperidin-4-yliminoprop-1-en-1-amine;methane (PubChem CID 158842995) has the molecular formula C107H129F6N21O9S and a molecular weight of 1999.40 g/mol. Its IUPAC name is tert-butyl 4-[[3-amino-2-[1-(benzenesulfonyl)-3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]piperidine-1-carboxylate;tert-butyl 4-[[3-amino-2-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]piperidine-1-carboxylate;2-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-piperidin-4-yliminoprop-1-en-1-amine;methane.

Molecular Properties

• Compound Name: tert-butyl 4-[[3-amino-2-[1-(benzenesulfonyl)-3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]piperidine-1-carboxylate;tert-butyl 4-[[3-amino-2-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]piperidine-1-carboxylate;2-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-piperidin-4-yliminoprop-1-en-1-amine;methane
• PubChem CID: 158842995
• Molecular Formula: C107H129F6N21O9S
• Molecular Weight: 1999.40 g/mol
• Exact Mass: 1997.99
• IUPAC Name: tert-butyl 4-[[3-amino-2-[1-(benzenesulfonyl)-3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]piperidine-1-carboxylate;tert-butyl 4-[[3-amino-2-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]piperidine-1-carboxylate;2-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-piperidin-4-yliminoprop-1-en-1-amine;methane
• SMILES: C.C.C.C.COc1ncc(F)cc1CCc1ccc(Cc2c[nH]c3ncc(C(=CN)/C=N/C4CCN(C(=O)OC(C)(C)C)CC4)cc23)c(F)n1.COc1ncc(F)cc1CCc1ccc(Cc2c[nH]c3ncc(C(=CN)/C=N/C4CCNCC4)cc23)c(F)n1.COc1ncc(F)cc1CCc1ccc(Cc2cn(S(=O)(=O)c3ccccc3)c3ncc(C(=CN)/C=N/C4CCN(C(=O)OC(C)(C)C)CC4)cc23)c(F)n1
• InChI: InChI=1S/C40H43F2N7O5S.C34H39F2N7O3.C29H31F2N7O.4CH4/c1-40(2,3)54-39(50)48-16-14-32(15-17-48)44-23-30(21-43)28-20-35-29(25-49(37(35)45-22-28)55(51,52)34-8-6-5-7-9-34)18-26-10-12-33(47-36(26)42)13-11-27-19-31(41)24-46-38(27)53-4;1-34(2,3)46-33(44)43-11-9-27(10-12-43)38-19-25(16-37)23-15-29-24(18-40-31(29)39-17-23)13-21-5-7-28(42-30(21)36)8-6-22-14-26(35)20-41-32(22)45-4;1-39-29-19(11-23(30)17-37-29)3-5-25-4-2-18(27(31)38-25)10-21-15-36-28-26(21)12-20(14-35-28)22(13-32)16-34-24-6-8-33-9-7-24;;;;/h5-10,12,19-25,32H,11,13-18,43H2,1-4H3;5,7,14-20,27H,6,8-13,37H2,1-4H3,(H,39,40);2,4,11-17,24,33H,3,5-10,32H2,1H3,(H,35,36);4*1H4/b30-21?,44-23+;25-16?,38-19+;22-13?,34-16+
• InChIKey: ZRIMTMPIYJLZAL-MCECPQPRSA-N
• XLogP: 18.96
• TPSA: 400.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 29
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1999.40
LogP ≤ 5	18.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-amino-2-[1-(benzenesulfonyl)-3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]piperidine-1-carboxylate;tert-butyl 4-[[3-amino-2-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]piperidine-1-carboxylate;2-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-piperidin-4-yliminoprop-1-en-1-amine;methane?

The IUPAC name of tert-butyl 4-[[3-amino-2-[1-(benzenesulfonyl)-3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]piperidine-1-carboxylate;tert-butyl 4-[[3-amino-2-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]piperidine-1-carboxylate;2-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-piperidin-4-yliminoprop-1-en-1-amine;methane (CID 158842995) is tert-butyl 4-[[3-amino-2-[1-(benzenesulfonyl)-3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]piperidine-1-carboxylate;tert-butyl 4-[[3-amino-2-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]piperidine-1-carboxylate;2-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-piperidin-4-yliminoprop-1-en-1-amine;methane.

What is the SMILES notation for tert-butyl 4-[[3-amino-2-[1-(benzenesulfonyl)-3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]piperidine-1-carboxylate;tert-butyl 4-[[3-amino-2-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]piperidine-1-carboxylate;2-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-piperidin-4-yliminoprop-1-en-1-amine;methane?

The canonical SMILES for tert-butyl 4-[[3-amino-2-[1-(benzenesulfonyl)-3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]piperidine-1-carboxylate;tert-butyl 4-[[3-amino-2-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]piperidine-1-carboxylate;2-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-piperidin-4-yliminoprop-1-en-1-amine;methane is C.C.C.C.COc1ncc(F)cc1CCc1ccc(Cc2c[nH]c3ncc(C(=CN)/C=N/C4CCN(C(=O)OC(C)(C)C)CC4)cc23)c(F)n1.COc1ncc(F)cc1CCc1ccc(Cc2c[nH]c3ncc(C(=CN)/C=N/C4CCNCC4)cc23)c(F)n1.COc1ncc(F)cc1CCc1ccc(Cc2cn(S(=O)(=O)c3ccccc3)c3ncc(C(=CN)/C=N/C4CCN(C(=O)OC(C)(C)C)CC4)cc23)c(F)n1.

What is the InChIKey of tert-butyl 4-[[3-amino-2-[1-(benzenesulfonyl)-3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]piperidine-1-carboxylate;tert-butyl 4-[[3-amino-2-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]piperidine-1-carboxylate;2-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-piperidin-4-yliminoprop-1-en-1-amine;methane?

The InChIKey is ZRIMTMPIYJLZAL-MCECPQPRSA-N. The full InChI is InChI=1S/C40H43F2N7O5S.C34H39F2N7O3.C29H31F2N7O.4CH4/c1-40(2,3)54-39(50)48-16-14-32(15-17-48)44-23-30(21-43)28-20-35-29(25-49(37(35)45-22-28)55(51,52)34-8-6-5-7-9-34)18-26-10-12-33(47-36(26)42)13-11-27-19-31(41)24-46-38(27)53-4;1-34(2,3)46-33(44)43-11-9-27(10-12-43)38-19-25(16-37)23-15-29-24(18-40-31(29)39-17-23)13-21-5-7-28(42-30(21)36)8-6-22-14-26(35)20-41-32(22)45-4;1-39-29-19(11-23(30)17-37-29)3-5-25-4-2-18(27(31)38-25)10-21-15-36-28-26(21)12-20(14-35-28)22(13-32)16-34-24-6-8-33-9-7-24;;;;/h5-10,12,19-25,32H,11,13-18,43H2,1-4H3;5,7,14-20,27H,6,8-13,37H2,1-4H3,(H,39,40);2,4,11-17,24,33H,3,5-10,32H2,1H3,(H,35,36);4*1H4/b30-21?,44-23+;25-16?,38-19+;22-13?,34-16+;;;;.

What are the key properties of tert-butyl 4-[[3-amino-2-[1-(benzenesulfonyl)-3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]piperidine-1-carboxylate;tert-butyl 4-[[3-amino-2-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]piperidine-1-carboxylate;2-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-piperidin-4-yliminoprop-1-en-1-amine;methane?

tert-butyl 4-[[3-amino-2-[1-(benzenesulfonyl)-3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]piperidine-1-carboxylate;tert-butyl 4-[[3-amino-2-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]piperidine-1-carboxylate;2-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-piperidin-4-yliminoprop-1-en-1-amine;methane has a molecular weight of 1999.40 g/mol, XLogP of 18.96, 29 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[3-amino-2-[1-(benzenesulfonyl)-3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]piperidine-1-carboxylate;tert-butyl 4-[[3-amino-2-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]piperidine-1-carboxylate;2-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-piperidin-4-yliminoprop-1-en-1-amine;methane is sourced from PubChem (CID 158842995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).