tert-butyl N-[2-[[5-bromo-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate;tert-butyl N-[2-[[2-(4-fluorophenyl)-1-methyl-5-phenyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate;phenylboronic acid

C64H62BBrF2N10O8 — CID 159830361

About tert-butyl N-[2-[[5-bromo-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate;tert-butyl N-[2-[[2-(4-fluorophenyl)-1-methyl-5-phenyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate;phenylboronic acid

tert-butyl N-[2-[[5-bromo-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate;tert-butyl N-[2-[[2-(4-fluorophenyl)-1-methyl-5-phenyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate;phenylboronic acid (PubChem CID 159830361) has the molecular formula C64H62BBrF2N10O8 and a molecular weight of 1227.97 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-bromo-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate;tert-butyl N-[2-[[2-(4-fluorophenyl)-1-methyl-5-phenyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate;phenylboronic acid.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[5-bromo-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate;tert-butyl N-[2-[[2-(4-fluorophenyl)-1-methyl-5-phenyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate;phenylboronic acid
• PubChem CID: 159830361
• Molecular Formula: C64H62BBrF2N10O8
• Molecular Weight: 1227.97 g/mol
• Exact Mass: 1226.40
• IUPAC Name: tert-butyl N-[2-[[5-bromo-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate;tert-butyl N-[2-[[2-(4-fluorophenyl)-1-methyl-5-phenyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate;phenylboronic acid
• SMILES: Cn1c(-c2ccc(F)cc2)c(-c2ccncc2)c2cc(-c3ccccc3)c(NC(=O)CNC(=O)OC(C)(C)C)nc21.Cn1c(-c2ccc(F)cc2)c(-c2ccncc2)c2cc(Br)c(NC(=O)CNC(=O)OC(C)(C)C)nc21.OB(O)c1ccccc1
• InChI: InChI=1S/C32H30FN5O3.C26H25BrFN5O3.C6H7BO2/c1-32(2,3)41-31(40)35-19-26(39)36-29-24(20-8-6-5-7-9-20)18-25-27(21-14-16-34-17-15-21)28(38(4)30(25)37-29)22-10-12-23(33)13-11-22;1-26(2,3)36-25(35)30-14-20(34)31-23-19(27)13-18-21(15-9-11-29-12-10-15)22(33(4)24(18)32-23)16-5-7-17(28)8-6-16;8-7(9)6-4-2-1-3-5-6/h5-18H,19H2,1-4H3,(H,35,40)(H,36,37,39);5-13H,14H2,1-4H3,(H,30,35)(H,31,32,34);1-5,8-9H
• InChIKey: NNJPARGPSDYCOW-UHFFFAOYSA-N
• XLogP: 11.61
• TPSA: 236.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1227.97
LogP ≤ 5	11.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-bromo-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate;tert-butyl N-[2-[[2-(4-fluorophenyl)-1-methyl-5-phenyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate;phenylboronic acid?

The IUPAC name of tert-butyl N-[2-[[5-bromo-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate;tert-butyl N-[2-[[2-(4-fluorophenyl)-1-methyl-5-phenyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate;phenylboronic acid (CID 159830361) is tert-butyl N-[2-[[5-bromo-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate;tert-butyl N-[2-[[2-(4-fluorophenyl)-1-methyl-5-phenyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate;phenylboronic acid.

What is the SMILES notation for tert-butyl N-[2-[[5-bromo-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate;tert-butyl N-[2-[[2-(4-fluorophenyl)-1-methyl-5-phenyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate;phenylboronic acid?

The canonical SMILES for tert-butyl N-[2-[[5-bromo-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate;tert-butyl N-[2-[[2-(4-fluorophenyl)-1-methyl-5-phenyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate;phenylboronic acid is Cn1c(-c2ccc(F)cc2)c(-c2ccncc2)c2cc(-c3ccccc3)c(NC(=O)CNC(=O)OC(C)(C)C)nc21.Cn1c(-c2ccc(F)cc2)c(-c2ccncc2)c2cc(Br)c(NC(=O)CNC(=O)OC(C)(C)C)nc21.OB(O)c1ccccc1.

What is the InChIKey of tert-butyl N-[2-[[5-bromo-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate;tert-butyl N-[2-[[2-(4-fluorophenyl)-1-methyl-5-phenyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate;phenylboronic acid?

The InChIKey is NNJPARGPSDYCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN5O3.C26H25BrFN5O3.C6H7BO2/c1-32(2,3)41-31(40)35-19-26(39)36-29-24(20-8-6-5-7-9-20)18-25-27(21-14-16-34-17-15-21)28(38(4)30(25)37-29)22-10-12-23(33)13-11-22;1-26(2,3)36-25(35)30-14-20(34)31-23-19(27)13-18-21(15-9-11-29-12-10-15)22(33(4)24(18)32-23)16-5-7-17(28)8-6-16;8-7(9)6-4-2-1-3-5-6/h5-18H,19H2,1-4H3,(H,35,40)(H,36,37,39);5-13H,14H2,1-4H3,(H,30,35)(H,31,32,34);1-5,8-9H.

What are the key properties of tert-butyl N-[2-[[5-bromo-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate;tert-butyl N-[2-[[2-(4-fluorophenyl)-1-methyl-5-phenyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate;phenylboronic acid?

tert-butyl N-[2-[[5-bromo-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate;tert-butyl N-[2-[[2-(4-fluorophenyl)-1-methyl-5-phenyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate;phenylboronic acid has a molecular weight of 1227.97 g/mol, XLogP of 11.61, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[5-bromo-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate;tert-butyl N-[2-[[2-(4-fluorophenyl)-1-methyl-5-phenyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate;phenylboronic acid is sourced from PubChem (CID 159830361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).