1-N-[(3-bromo-4-chlorophenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide;1-N-[[4-chloro-3-(3-formylphenyl)phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide;(3-formylphenyl)boronic acid

C78H84BBrCl2N12O10 — CID 159823920

About 1-N-[(3-bromo-4-chlorophenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide;1-N-[[4-chloro-3-(3-formylphenyl)phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide;(3-formylphenyl)boronic acid

1-N-[(3-bromo-4-chlorophenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide;1-N-[[4-chloro-3-(3-formylphenyl)phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide;(3-formylphenyl)boronic acid (PubChem CID 159823920) has the molecular formula C78H84BBrCl2N12O10 and a molecular weight of 1511.23 g/mol. Its IUPAC name is 1-N-[(3-bromo-4-chlorophenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide;1-N-[[4-chloro-3-(3-formylphenyl)phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide;(3-formylphenyl)boronic acid.

Molecular Properties

• Compound Name: 1-N-[(3-bromo-4-chlorophenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide;1-N-[[4-chloro-3-(3-formylphenyl)phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide;(3-formylphenyl)boronic acid
• PubChem CID: 159823920
• Molecular Formula: C78H84BBrCl2N12O10
• Molecular Weight: 1511.23 g/mol
• Exact Mass: 1508.51
• IUPAC Name: 1-N-[(3-bromo-4-chlorophenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide;1-N-[[4-chloro-3-(3-formylphenyl)phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide;(3-formylphenyl)boronic acid
• SMILES: CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cc(C)cc(C(=O)NCc2ccc(Cl)c(-c3cccc(C=O)c3)c2)c1.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cc(C)cc(C(=O)NCc2ccc(Cl)c(Br)c2)c1.O=Cc1cccc(B(O)O)c1
• InChI: InChI=1S/C39H41ClN6O4.C32H36BrClN6O3.C7H7BO3/c1-4-35-32(36(44-30-11-13-50-14-12-30)33-22-43-46(5-2)37(33)45-35)21-42-39(49)29-16-24(3)15-28(19-29)38(48)41-20-25-9-10-34(40)31(18-25)27-8-6-7-26(17-27)23-47;1-4-28-24(29(38-23-8-10-43-11-9-23)25-18-37-40(5-2)30(25)39-28)17-36-32(42)22-13-19(3)12-21(15-22)31(41)35-16-20-6-7-27(34)26(33)14-20;9-5-6-2-1-3-7(4-6)8(10)11/h6-10,15-19,22-23,30H,4-5,11-14,20-21H2,1-3H3,(H,41,48)(H,42,49)(H,44,45);6-7,12-15,18,23H,4-5,8-11,16-17H2,1-3H3,(H,35,41)(H,36,42)(H,38,39);1-5,10-11H
• InChIKey: NMOXQVMEAKSUAR-UHFFFAOYSA-N
• XLogP: 12.27
• TPSA: 294.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1511.23
LogP ≤ 5	12.27
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[(3-bromo-4-chlorophenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide;1-N-[[4-chloro-3-(3-formylphenyl)phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide;(3-formylphenyl)boronic acid?

The IUPAC name of 1-N-[(3-bromo-4-chlorophenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide;1-N-[[4-chloro-3-(3-formylphenyl)phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide;(3-formylphenyl)boronic acid (CID 159823920) is 1-N-[(3-bromo-4-chlorophenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide;1-N-[[4-chloro-3-(3-formylphenyl)phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide;(3-formylphenyl)boronic acid.

What is the SMILES notation for 1-N-[(3-bromo-4-chlorophenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide;1-N-[[4-chloro-3-(3-formylphenyl)phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide;(3-formylphenyl)boronic acid?

The canonical SMILES for 1-N-[(3-bromo-4-chlorophenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide;1-N-[[4-chloro-3-(3-formylphenyl)phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide;(3-formylphenyl)boronic acid is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cc(C)cc(C(=O)NCc2ccc(Cl)c(-c3cccc(C=O)c3)c2)c1.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cc(C)cc(C(=O)NCc2ccc(Cl)c(Br)c2)c1.O=Cc1cccc(B(O)O)c1.

What is the InChIKey of 1-N-[(3-bromo-4-chlorophenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide;1-N-[[4-chloro-3-(3-formylphenyl)phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide;(3-formylphenyl)boronic acid?

The InChIKey is NMOXQVMEAKSUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41ClN6O4.C32H36BrClN6O3.C7H7BO3/c1-4-35-32(36(44-30-11-13-50-14-12-30)33-22-43-46(5-2)37(33)45-35)21-42-39(49)29-16-24(3)15-28(19-29)38(48)41-20-25-9-10-34(40)31(18-25)27-8-6-7-26(17-27)23-47;1-4-28-24(29(38-23-8-10-43-11-9-23)25-18-37-40(5-2)30(25)39-28)17-36-32(42)22-13-19(3)12-21(15-22)31(41)35-16-20-6-7-27(34)26(33)14-20;9-5-6-2-1-3-7(4-6)8(10)11/h6-10,15-19,22-23,30H,4-5,11-14,20-21H2,1-3H3,(H,41,48)(H,42,49)(H,44,45);6-7,12-15,18,23H,4-5,8-11,16-17H2,1-3H3,(H,35,41)(H,36,42)(H,38,39);1-5,10-11H.

What are the key properties of 1-N-[(3-bromo-4-chlorophenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide;1-N-[[4-chloro-3-(3-formylphenyl)phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide;(3-formylphenyl)boronic acid?

1-N-[(3-bromo-4-chlorophenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide;1-N-[[4-chloro-3-(3-formylphenyl)phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide;(3-formylphenyl)boronic acid has a molecular weight of 1511.23 g/mol, XLogP of 12.27, 24 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(3-bromo-4-chlorophenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide;1-N-[[4-chloro-3-(3-formylphenyl)phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide;(3-formylphenyl)boronic acid is sourced from PubChem (CID 159823920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).