tert-butyl N-(5-bromo-6-fluoro-2-pyridinyl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate;tert-butyl 5-chloro-3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-[[2-fluoro-6-[(5-fluoro-3-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-3-[[2-fluoro-6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine

C93H95BrCl5F6N17O10 — CID 123805452

About tert-butyl N-(5-bromo-6-fluoro-2-pyridinyl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate;tert-butyl 5-chloro-3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-[[2-fluoro-6-[(5-fluoro-3-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-3-[[2-fluoro-6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine

tert-butyl N-(5-bromo-6-fluoro-2-pyridinyl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate;tert-butyl 5-chloro-3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-[[2-fluoro-6-[(5-fluoro-3-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-3-[[2-fluoro-6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 123805452) has the molecular formula C93H95BrCl5F6N17O10 and a molecular weight of 1982.05 g/mol. Its IUPAC name is tert-butyl N-(5-bromo-6-fluoro-2-pyridinyl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate;tert-butyl 5-chloro-3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-[[2-fluoro-6-[(5-fluoro-3-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-3-[[2-fluoro-6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: tert-butyl N-(5-bromo-6-fluoro-2-pyridinyl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate;tert-butyl 5-chloro-3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-[[2-fluoro-6-[(5-fluoro-3-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-3-[[2-fluoro-6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 123805452
• Molecular Formula: C93H95BrCl5F6N17O10
• Molecular Weight: 1982.05 g/mol
• Exact Mass: 1977.50
• IUPAC Name: tert-butyl N-(5-bromo-6-fluoro-2-pyridinyl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate;tert-butyl 5-chloro-3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-[[2-fluoro-6-[(5-fluoro-3-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-3-[[2-fluoro-6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine
• SMILES: CC(C)(C)OC(=O)N(Cc1cncc(F)c1)c1ccc(Br)c(F)n1.CC(C)(C)OC(=O)N(Cc1cncc(F)c1)c1ccc(Cc2cn(C(=O)OC(C)(C)C)c3ncc(Cl)cc23)c(F)n1.CC(C)(C)OC(=O)n1cc(CCl)c2cc(Cl)cnc21.CN(C)Cc1cn(C(=O)OC(C)(C)C)c2ncc(Cl)cc12.Fc1cncc(CCc2ccc(Cc3c[nH]c4ncc(Cl)cc34)c(F)n2)c1
• InChI: InChI=1S/C29H30ClF2N5O4.C20H15ClF2N4.C16H16BrF2N3O2.C15H20ClN3O2.C13H14Cl2N2O2/c1-28(2,3)40-26(38)36(15-17-9-21(31)14-33-12-17)23-8-7-18(24(32)35-23)10-19-16-37(27(39)41-29(4,5)6)25-22(19)11-20(30)13-34-25;21-15-7-18-14(9-25-20(18)26-10-15)6-13-2-4-17(27-19(13)23)3-1-12-5-16(22)11-24-8-12;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;1-15(2,3)21-14(20)19-9-10(8-18(4)5)12-6-11(16)7-17-13(12)19;1-13(2,3)19-12(18)17-7-8(5-14)10-4-9(15)6-16-11(10)17/h7-9,11-14,16H,10,15H2,1-6H3;2,4-5,7-11H,1,3,6H2,(H,25,26);4-8H,9H2,1-3H3;6-7,9H,8H2,1-5H3;4,6-7H,5H2,1-3H3
• InChIKey: WPBNLJOFZXKETH-UHFFFAOYSA-N
• XLogP: 23.94
• TPSA: 300.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1982.05
LogP ≤ 5	23.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

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 5-chloro-3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-[[2-fluoro-6-[(5-fluoro-3-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-3-[[2-fluoro-6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of tert-butyl N-(5-bromo-6-fluoro-2-pyridinyl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate;tert-butyl 5-chloro-3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-[[2-fluoro-6-[(5-fluoro-3-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-3-[[2-fluoro-6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine (CID 123805452) is tert-butyl N-(5-bromo-6-fluoro-2-pyridinyl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate;tert-butyl 5-chloro-3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-[[2-fluoro-6-[(5-fluoro-3-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-3-[[2-fluoro-6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for tert-butyl N-(5-bromo-6-fluoro-2-pyridinyl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate;tert-butyl 5-chloro-3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-[[2-fluoro-6-[(5-fluoro-3-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-3-[[2-fluoro-6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for tert-butyl N-(5-bromo-6-fluoro-2-pyridinyl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate;tert-butyl 5-chloro-3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-[[2-fluoro-6-[(5-fluoro-3-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-3-[[2-fluoro-6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine is CC(C)(C)OC(=O)N(Cc1cncc(F)c1)c1ccc(Br)c(F)n1.CC(C)(C)OC(=O)N(Cc1cncc(F)c1)c1ccc(Cc2cn(C(=O)OC(C)(C)C)c3ncc(Cl)cc23)c(F)n1.CC(C)(C)OC(=O)n1cc(CCl)c2cc(Cl)cnc21.CN(C)Cc1cn(C(=O)OC(C)(C)C)c2ncc(Cl)cc12.Fc1cncc(CCc2ccc(Cc3c[nH]c4ncc(Cl)cc34)c(F)n2)c1.

What is the InChIKey of tert-butyl N-(5-bromo-6-fluoro-2-pyridinyl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate;tert-butyl 5-chloro-3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-[[2-fluoro-6-[(5-fluoro-3-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-3-[[2-fluoro-6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is WPBNLJOFZXKETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF2N5O4.C20H15ClF2N4.C16H16BrF2N3O2.C15H20ClN3O2.C13H14Cl2N2O2/c1-28(2,3)40-26(38)36(15-17-9-21(31)14-33-12-17)23-8-7-18(24(32)35-23)10-19-16-37(27(39)41-29(4,5)6)25-22(19)11-20(30)13-34-25;21-15-7-18-14(9-25-20(18)26-10-15)6-13-2-4-17(27-19(13)23)3-1-12-5-16(22)11-24-8-12;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;1-15(2,3)21-14(20)19-9-10(8-18(4)5)12-6-11(16)7-17-13(12)19;1-13(2,3)19-12(18)17-7-8(5-14)10-4-9(15)6-16-11(10)17/h7-9,11-14,16H,10,15H2,1-6H3;2,4-5,7-11H,1,3,6H2,(H,25,26);4-8H,9H2,1-3H3;6-7,9H,8H2,1-5H3;4,6-7H,5H2,1-3H3.

What are the key properties of tert-butyl N-(5-bromo-6-fluoro-2-pyridinyl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate;tert-butyl 5-chloro-3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-[[2-fluoro-6-[(5-fluoro-3-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-3-[[2-fluoro-6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine?

tert-butyl N-(5-bromo-6-fluoro-2-pyridinyl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate;tert-butyl 5-chloro-3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-[[2-fluoro-6-[(5-fluoro-3-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-3-[[2-fluoro-6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 1982.05 g/mol, XLogP of 23.94, 16 rotatable bonds, 1 hydrogen bond donors, and 24 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 5-chloro-3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-[[2-fluoro-6-[(5-fluoro-3-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-3-[[2-fluoro-6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 123805452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).