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

C118H120B2BrIN18O16S2 — CID 160672151

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

3-bromo-2-cyclopropyloxy-5-(1-methylpyrazol-3-yl)pyridine;bis(2-cyclopropyloxy-5-(1-methylpyrazol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine);methyl 1-(benzenesulfonyl)-2-[2-cyclopropyloxy-5-(1-methylpyrazol-3-yl)-3-pyridinyl]-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 160672151) has the molecular formula C118H120B2BrIN18O16S2 and a molecular weight of 2338.93 g/mol. Its IUPAC name is 3-bromo-2-cyclopropyloxy-5-(1-methylpyrazol-3-yl)pyridine;bis(2-cyclopropyloxy-5-(1-methylpyrazol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine);methyl 1-(benzenesulfonyl)-2-[2-cyclopropyloxy-5-(1-methylpyrazol-3-yl)-3-pyridinyl]-7-(dibenzylamino)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-cyclopropyloxy-5-(1-methylpyrazol-3-yl)pyridine;bis(2-cyclopropyloxy-5-(1-methylpyrazol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine);methyl 1-(benzenesulfonyl)-2-[2-cyclopropyloxy-5-(1-methylpyrazol-3-yl)-3-pyridinyl]-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate
• PubChem CID: 160672151
• Molecular Formula: C118H120B2BrIN18O16S2
• Molecular Weight: 2338.93 g/mol
• Exact Mass: 2336.70
• IUPAC Name: 3-bromo-2-cyclopropyloxy-5-(1-methylpyrazol-3-yl)pyridine;bis(2-cyclopropyloxy-5-(1-methylpyrazol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine);methyl 1-(benzenesulfonyl)-2-[2-cyclopropyloxy-5-(1-methylpyrazol-3-yl)-3-pyridinyl]-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate
• SMILES: COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1cc(-c3ccn(C)n3)cnc1OC1CC1)n2S(=O)(=O)c1ccccc1.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(I)n2S(=O)(=O)c1ccccc1.Cn1ccc(-c2cnc(OC3CC3)c(B3OC(C)(C)C(C)(C)O3)c2)n1.Cn1ccc(-c2cnc(OC3CC3)c(B3OC(C)(C)C(C)(C)O3)c2)n1.Cn1ccc(-c2cnc(OC3CC3)c(Br)c2)n1
• InChI: InChI=1S/C41H36N6O5S.C29H24IN3O4S.2C18H24BN3O3.C12H12BrN3O/c1-45-21-20-36(44-45)30-22-34(40(43-24-30)52-31-18-19-31)37-23-33-35(41(48)51-2)25-42-39(38(33)47(37)53(49,50)32-16-10-5-11-17-32)46(26-28-12-6-3-7-13-28)27-29-14-8-4-9-15-29;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*1-17(2)18(3,4)25-19(24-17)14-10-12(15-8-9-22(5)21-15)11-20-16(14)23-13-6-7-13;1-16-5-4-11(15-16)8-6-10(13)12(14-7-8)17-9-2-3-9/h3-17,20-25,31H,18-19,26-27H2,1-2H3;2-18H,19-20H2,1H3;2*8-11,13H,6-7H2,1-5H3;4-7,9H,2-3H2,1H3
• InChIKey: RNBGKHQSILMLQT-UHFFFAOYSA-N
• XLogP: 20.57
• TPSA: 359.68 Ų
• H-Bond Acceptors: 34
• Rotatable Bonds: 31
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2338.93
LogP ≤ 5	20.57
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-cyclopropyloxy-5-(1-methylpyrazol-3-yl)pyridine;bis(2-cyclopropyloxy-5-(1-methylpyrazol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine);methyl 1-(benzenesulfonyl)-2-[2-cyclopropyloxy-5-(1-methylpyrazol-3-yl)-3-pyridinyl]-7-(dibenzylamino)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-cyclopropyloxy-5-(1-methylpyrazol-3-yl)pyridine;bis(2-cyclopropyloxy-5-(1-methylpyrazol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine);methyl 1-(benzenesulfonyl)-2-[2-cyclopropyloxy-5-(1-methylpyrazol-3-yl)-3-pyridinyl]-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate (CID 160672151) is 3-bromo-2-cyclopropyloxy-5-(1-methylpyrazol-3-yl)pyridine;bis(2-cyclopropyloxy-5-(1-methylpyrazol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine);methyl 1-(benzenesulfonyl)-2-[2-cyclopropyloxy-5-(1-methylpyrazol-3-yl)-3-pyridinyl]-7-(dibenzylamino)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-cyclopropyloxy-5-(1-methylpyrazol-3-yl)pyridine;bis(2-cyclopropyloxy-5-(1-methylpyrazol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine);methyl 1-(benzenesulfonyl)-2-[2-cyclopropyloxy-5-(1-methylpyrazol-3-yl)-3-pyridinyl]-7-(dibenzylamino)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-cyclopropyloxy-5-(1-methylpyrazol-3-yl)pyridine;bis(2-cyclopropyloxy-5-(1-methylpyrazol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine);methyl 1-(benzenesulfonyl)-2-[2-cyclopropyloxy-5-(1-methylpyrazol-3-yl)-3-pyridinyl]-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate is COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1cc(-c3ccn(C)n3)cnc1OC1CC1)n2S(=O)(=O)c1ccccc1.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(I)n2S(=O)(=O)c1ccccc1.Cn1ccc(-c2cnc(OC3CC3)c(B3OC(C)(C)C(C)(C)O3)c2)n1.Cn1ccc(-c2cnc(OC3CC3)c(B3OC(C)(C)C(C)(C)O3)c2)n1.Cn1ccc(-c2cnc(OC3CC3)c(Br)c2)n1.

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

The InChIKey is RNBGKHQSILMLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36N6O5S.C29H24IN3O4S.2C18H24BN3O3.C12H12BrN3O/c1-45-21-20-36(44-45)30-22-34(40(43-24-30)52-31-18-19-31)37-23-33-35(41(48)51-2)25-42-39(38(33)47(37)53(49,50)32-16-10-5-11-17-32)46(26-28-12-6-3-7-13-28)27-29-14-8-4-9-15-29;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*1-17(2)18(3,4)25-19(24-17)14-10-12(15-8-9-22(5)21-15)11-20-16(14)23-13-6-7-13;1-16-5-4-11(15-16)8-6-10(13)12(14-7-8)17-9-2-3-9/h3-17,20-25,31H,18-19,26-27H2,1-2H3;2-18H,19-20H2,1H3;2*8-11,13H,6-7H2,1-5H3;4-7,9H,2-3H2,1H3.

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

3-bromo-2-cyclopropyloxy-5-(1-methylpyrazol-3-yl)pyridine;bis(2-cyclopropyloxy-5-(1-methylpyrazol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine);methyl 1-(benzenesulfonyl)-2-[2-cyclopropyloxy-5-(1-methylpyrazol-3-yl)-3-pyridinyl]-7-(dibenzylamino)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 2338.93 g/mol, XLogP of 20.57, 31 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-2-cyclopropyloxy-5-(1-methylpyrazol-3-yl)pyridine;bis(2-cyclopropyloxy-5-(1-methylpyrazol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine);methyl 1-(benzenesulfonyl)-2-[2-cyclopropyloxy-5-(1-methylpyrazol-3-yl)-3-pyridinyl]-7-(dibenzylamino)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 160672151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).