3-bromo-2-ethoxy-5-(1-methylpyrazol-3-yl)pyridine;bis(2-ethoxy-5-(1-methylpyrazol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-ethoxy-5-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate

C114H120B2BrIN18O16S2 — CID 157377303

About 3-bromo-2-ethoxy-5-(1-methylpyrazol-3-yl)pyridine;bis(2-ethoxy-5-(1-methylpyrazol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-ethoxy-5-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate

3-bromo-2-ethoxy-5-(1-methylpyrazol-3-yl)pyridine;bis(2-ethoxy-5-(1-methylpyrazol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-ethoxy-5-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 157377303) has the molecular formula C114H120B2BrIN18O16S2 and a molecular weight of 2290.89 g/mol. Its IUPAC name is 3-bromo-2-ethoxy-5-(1-methylpyrazol-3-yl)pyridine;bis(2-ethoxy-5-(1-methylpyrazol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-ethoxy-5-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: 3-bromo-2-ethoxy-5-(1-methylpyrazol-3-yl)pyridine;bis(2-ethoxy-5-(1-methylpyrazol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-ethoxy-5-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate
• PubChem CID: 157377303
• Molecular Formula: C114H120B2BrIN18O16S2
• Molecular Weight: 2290.89 g/mol
• Exact Mass: 2288.70
• IUPAC Name: 3-bromo-2-ethoxy-5-(1-methylpyrazol-3-yl)pyridine;bis(2-ethoxy-5-(1-methylpyrazol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-ethoxy-5-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate
• SMILES: CCOc1ncc(-c2ccn(C)n2)cc1-c1cc2c(C(=O)OC)cnc(N(Cc3ccccc3)Cc3ccccc3)c2n1S(=O)(=O)c1ccccc1.CCOc1ncc(-c2ccn(C)n2)cc1B1OC(C)(C)C(C)(C)O1.CCOc1ncc(-c2ccn(C)n2)cc1B1OC(C)(C)C(C)(C)O1.CCOc1ncc(-c2ccn(C)n2)cc1Br.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(I)n2S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C40H36N6O5S.C29H24IN3O4S.2C17H24BN3O3.C11H12BrN3O/c1-4-51-39-33(22-30(24-42-39)35-20-21-44(2)43-35)36-23-32-34(40(47)50-3)25-41-38(37(32)46(36)52(48,49)31-18-12-7-13-19-31)45(26-28-14-8-5-9-15-28)27-29-16-10-6-11-17-29;1-37-29(34)25-18-31-28(32(19-21-11-5-2-6-12-21)20-22-13-7-3-8-14-22)27-24(25)17-26(30)33(27)38(35,36)23-15-9-4-10-16-23;2*1-7-22-15-13(18-23-16(2,3)17(4,5)24-18)10-12(11-19-15)14-8-9-21(6)20-14;1-3-16-11-9(12)6-8(7-13-11)10-4-5-15(2)14-10/h5-25H,4,26-27H2,1-3H3;2-18H,19-20H2,1H3;2*8-11H,7H2,1-6H3;4-7H,3H2,1-2H3
• InChIKey: BKLUQOQODPWBQO-UHFFFAOYSA-N
• XLogP: 20.00
• TPSA: 359.68 Ų
• H-Bond Acceptors: 34
• Rotatable Bonds: 31
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2290.89
LogP ≤ 5	20.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-ethoxy-5-(1-methylpyrazol-3-yl)pyridine;bis(2-ethoxy-5-(1-methylpyrazol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-ethoxy-5-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate?

The IUPAC name of 3-bromo-2-ethoxy-5-(1-methylpyrazol-3-yl)pyridine;bis(2-ethoxy-5-(1-methylpyrazol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-ethoxy-5-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate (CID 157377303) is 3-bromo-2-ethoxy-5-(1-methylpyrazol-3-yl)pyridine;bis(2-ethoxy-5-(1-methylpyrazol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-ethoxy-5-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate.

What is the SMILES notation for 3-bromo-2-ethoxy-5-(1-methylpyrazol-3-yl)pyridine;bis(2-ethoxy-5-(1-methylpyrazol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-ethoxy-5-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate?

The canonical SMILES for 3-bromo-2-ethoxy-5-(1-methylpyrazol-3-yl)pyridine;bis(2-ethoxy-5-(1-methylpyrazol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-ethoxy-5-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate is CCOc1ncc(-c2ccn(C)n2)cc1-c1cc2c(C(=O)OC)cnc(N(Cc3ccccc3)Cc3ccccc3)c2n1S(=O)(=O)c1ccccc1.CCOc1ncc(-c2ccn(C)n2)cc1B1OC(C)(C)C(C)(C)O1.CCOc1ncc(-c2ccn(C)n2)cc1B1OC(C)(C)C(C)(C)O1.CCOc1ncc(-c2ccn(C)n2)cc1Br.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(I)n2S(=O)(=O)c1ccccc1.

What is the InChIKey of 3-bromo-2-ethoxy-5-(1-methylpyrazol-3-yl)pyridine;bis(2-ethoxy-5-(1-methylpyrazol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-ethoxy-5-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate?

The InChIKey is BKLUQOQODPWBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N6O5S.C29H24IN3O4S.2C17H24BN3O3.C11H12BrN3O/c1-4-51-39-33(22-30(24-42-39)35-20-21-44(2)43-35)36-23-32-34(40(47)50-3)25-41-38(37(32)46(36)52(48,49)31-18-12-7-13-19-31)45(26-28-14-8-5-9-15-28)27-29-16-10-6-11-17-29;1-37-29(34)25-18-31-28(32(19-21-11-5-2-6-12-21)20-22-13-7-3-8-14-22)27-24(25)17-26(30)33(27)38(35,36)23-15-9-4-10-16-23;2*1-7-22-15-13(18-23-16(2,3)17(4,5)24-18)10-12(11-19-15)14-8-9-21(6)20-14;1-3-16-11-9(12)6-8(7-13-11)10-4-5-15(2)14-10/h5-25H,4,26-27H2,1-3H3;2-18H,19-20H2,1H3;2*8-11H,7H2,1-6H3;4-7H,3H2,1-2H3.

What are the key properties of 3-bromo-2-ethoxy-5-(1-methylpyrazol-3-yl)pyridine;bis(2-ethoxy-5-(1-methylpyrazol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-ethoxy-5-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate?

3-bromo-2-ethoxy-5-(1-methylpyrazol-3-yl)pyridine;bis(2-ethoxy-5-(1-methylpyrazol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-ethoxy-5-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 2290.89 g/mol, XLogP of 20.00, 31 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-2-ethoxy-5-(1-methylpyrazol-3-yl)pyridine;bis(2-ethoxy-5-(1-methylpyrazol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-ethoxy-5-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 157377303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).