tert-butyl N-(5-bromo-6-fluoro-2-pyridinyl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate;tert-butyl 3-(chloromethyl)-5-cyanopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-cyano-3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;3-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;bis(3-[[2-fluoro-6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile);1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

C107H97BrClF6N27O6 — CID 161194933

About tert-butyl N-(5-bromo-6-fluoro-2-pyridinyl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate;tert-butyl 3-(chloromethyl)-5-cyanopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-cyano-3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;3-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;bis(3-[[2-fluoro-6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile);1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

tert-butyl N-(5-bromo-6-fluoro-2-pyridinyl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate;tert-butyl 3-(chloromethyl)-5-cyanopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-cyano-3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;3-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;bis(3-[[2-fluoro-6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile);1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 161194933) has the molecular formula C107H97BrClF6N27O6 and a molecular weight of 2086.48 g/mol. Its IUPAC name is tert-butyl N-(5-bromo-6-fluoro-2-pyridinyl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate;tert-butyl 3-(chloromethyl)-5-cyanopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-cyano-3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;3-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;bis(3-[[2-fluoro-6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile);1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: tert-butyl N-(5-bromo-6-fluoro-2-pyridinyl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate;tert-butyl 3-(chloromethyl)-5-cyanopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-cyano-3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;3-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;bis(3-[[2-fluoro-6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile);1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
• PubChem CID: 161194933
• Molecular Formula: C107H97BrClF6N27O6
• Molecular Weight: 2086.48 g/mol
• Exact Mass: 2083.69
• IUPAC Name: tert-butyl N-(5-bromo-6-fluoro-2-pyridinyl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate;tert-butyl 3-(chloromethyl)-5-cyanopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-cyano-3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;3-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;bis(3-[[2-fluoro-6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile);1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
• SMILES: CC(C)(C)OC(=O)N(Cc1cncc(F)c1)c1ccc(Br)c(F)n1.CC(C)(C)OC(=O)n1cc(CCl)c2cc(C#N)cnc21.CN(C)Cc1c[nH]c2ncc(C#N)cc12.CN(C)Cc1cn(C(=O)OC(C)(C)C)c2ncc(C#N)cc12.N#Cc1cnc2[nH]cc(Cc3ccc(CCc4cncc(F)c4)nc3F)c2c1.N#Cc1cnc2[nH]cc(Cc3ccc(CCc4cncc(F)c4)nc3F)c2c1.N#Cc1cnc2[nH]ccc2c1
• InChI: InChI=1S/2C21H15F2N5.C16H16BrF2N3O2.C16H20N4O2.C14H14ClN3O2.C11H12N4.C8H5N3/c2*22-17-5-13(9-25-12-17)1-3-18-4-2-15(20(23)28-18)7-16-11-27-21-19(16)6-14(8-24)10-26-21;1-16(2,3)24-15(23)22(9-10-6-11(18)8-20-7-10)13-5-4-12(17)14(19)21-13;1-16(2,3)22-15(21)20-10-12(9-19(4)5)13-6-11(7-17)8-18-14(13)20;1-14(2,3)20-13(19)18-8-10(5-15)11-4-9(6-16)7-17-12(11)18;1-15(2)7-9-6-14-11-10(9)3-8(4-12)5-13-11;9-4-6-3-7-1-2-10-8(7)11-5-6/h2*2,4-6,9-12H,1,3,7H2,(H,26,27);4-8H,9H2,1-3H3;6,8,10H,9H2,1-5H3;4,7-8H,5H2,1-3H3;3,5-6H,7H2,1-2H3,(H,13,14);1-3,5H,(H,10,11)
• InChIKey: UUFFPHKSAONGKS-UHFFFAOYSA-N
• XLogP: 21.33
• TPSA: 459.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 18
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2086.48
LogP ≤ 5	21.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-bromo-6-fluoro-2-pyridinyl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate;tert-butyl 3-(chloromethyl)-5-cyanopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-cyano-3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;3-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;bis(3-[[2-fluoro-6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile);1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?

The IUPAC name of tert-butyl N-(5-bromo-6-fluoro-2-pyridinyl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate;tert-butyl 3-(chloromethyl)-5-cyanopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-cyano-3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;3-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;bis(3-[[2-fluoro-6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile);1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 161194933) is tert-butyl N-(5-bromo-6-fluoro-2-pyridinyl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate;tert-butyl 3-(chloromethyl)-5-cyanopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-cyano-3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;3-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;bis(3-[[2-fluoro-6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile);1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.

What is the SMILES notation for tert-butyl N-(5-bromo-6-fluoro-2-pyridinyl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate;tert-butyl 3-(chloromethyl)-5-cyanopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-cyano-3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;3-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;bis(3-[[2-fluoro-6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile);1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?

The canonical SMILES for tert-butyl N-(5-bromo-6-fluoro-2-pyridinyl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate;tert-butyl 3-(chloromethyl)-5-cyanopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-cyano-3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;3-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;bis(3-[[2-fluoro-6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile);1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is CC(C)(C)OC(=O)N(Cc1cncc(F)c1)c1ccc(Br)c(F)n1.CC(C)(C)OC(=O)n1cc(CCl)c2cc(C#N)cnc21.CN(C)Cc1c[nH]c2ncc(C#N)cc12.CN(C)Cc1cn(C(=O)OC(C)(C)C)c2ncc(C#N)cc12.N#Cc1cnc2[nH]cc(Cc3ccc(CCc4cncc(F)c4)nc3F)c2c1.N#Cc1cnc2[nH]cc(Cc3ccc(CCc4cncc(F)c4)nc3F)c2c1.N#Cc1cnc2[nH]ccc2c1.

What is the InChIKey of tert-butyl N-(5-bromo-6-fluoro-2-pyridinyl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate;tert-butyl 3-(chloromethyl)-5-cyanopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-cyano-3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;3-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;bis(3-[[2-fluoro-6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile);1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?

The InChIKey is UUFFPHKSAONGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H15F2N5.C16H16BrF2N3O2.C16H20N4O2.C14H14ClN3O2.C11H12N4.C8H5N3/c2*22-17-5-13(9-25-12-17)1-3-18-4-2-15(20(23)28-18)7-16-11-27-21-19(16)6-14(8-24)10-26-21;1-16(2,3)24-15(23)22(9-10-6-11(18)8-20-7-10)13-5-4-12(17)14(19)21-13;1-16(2,3)22-15(21)20-10-12(9-19(4)5)13-6-11(7-17)8-18-14(13)20;1-14(2,3)20-13(19)18-8-10(5-15)11-4-9(6-16)7-17-12(11)18;1-15(2)7-9-6-14-11-10(9)3-8(4-12)5-13-11;9-4-6-3-7-1-2-10-8(7)11-5-6/h2*2,4-6,9-12H,1,3,7H2,(H,26,27);4-8H,9H2,1-3H3;6,8,10H,9H2,1-5H3;4,7-8H,5H2,1-3H3;3,5-6H,7H2,1-2H3,(H,13,14);1-3,5H,(H,10,11).

What are the key properties of tert-butyl N-(5-bromo-6-fluoro-2-pyridinyl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate;tert-butyl 3-(chloromethyl)-5-cyanopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-cyano-3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;3-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;bis(3-[[2-fluoro-6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile);1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?

tert-butyl N-(5-bromo-6-fluoro-2-pyridinyl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate;tert-butyl 3-(chloromethyl)-5-cyanopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-cyano-3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;3-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;bis(3-[[2-fluoro-6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile);1H-pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 2086.48 g/mol, XLogP of 21.33, 18 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(5-bromo-6-fluoro-2-pyridinyl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate;tert-butyl 3-(chloromethyl)-5-cyanopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-cyano-3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;3-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;bis(3-[[2-fluoro-6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile);1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 161194933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).