4-chloro-N-(4-methoxyphenyl)-1-[[1-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide

C27H26ClN7O3 — CID 122442774

About 4-chloro-N-(4-methoxyphenyl)-1-[[1-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide

4-chloro-N-(4-methoxyphenyl)-1-[[1-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 122442774) has the molecular formula C27H26ClN7O3 and a molecular weight of 532.00 g/mol. Its IUPAC name is 4-chloro-N-(4-methoxyphenyl)-1-[[1-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-N-(4-methoxyphenyl)-1-[[1-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide
• PubChem CID: 122442774
• Molecular Formula: C27H26ClN7O3
• Molecular Weight: 532.00 g/mol
• Exact Mass: 531.18
• IUPAC Name: 4-chloro-N-(4-methoxyphenyl)-1-[[1-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide
• SMILES: COc1ccc(Cn2nnc(Cn3nc(C)c4c(Cl)c(C(=O)Nc5ccc(OC)cc5)cnc43)c2C)cc1
• InChI: InChI=1S/C27H26ClN7O3/c1-16-24-25(28)22(27(36)30-19-7-11-21(38-4)12-8-19)13-29-26(24)35(32-16)15-23-17(2)34(33-31-23)14-18-5-9-20(37-3)10-6-18/h5-13H,14-15H2,1-4H3,(H,30,36)
• InChIKey: IQMSDUMXILRVSI-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 108.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.00
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4-methoxyphenyl)-1-[[1-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide?

The IUPAC name of 4-chloro-N-(4-methoxyphenyl)-1-[[1-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide (CID 122442774) is 4-chloro-N-(4-methoxyphenyl)-1-[[1-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide.

What is the SMILES notation for 4-chloro-N-(4-methoxyphenyl)-1-[[1-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide?

The canonical SMILES for 4-chloro-N-(4-methoxyphenyl)-1-[[1-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide is COc1ccc(Cn2nnc(Cn3nc(C)c4c(Cl)c(C(=O)Nc5ccc(OC)cc5)cnc43)c2C)cc1.

What is the InChIKey of 4-chloro-N-(4-methoxyphenyl)-1-[[1-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide?

The InChIKey is IQMSDUMXILRVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN7O3/c1-16-24-25(28)22(27(36)30-19-7-11-21(38-4)12-8-19)13-29-26(24)35(32-16)15-23-17(2)34(33-31-23)14-18-5-9-20(37-3)10-6-18/h5-13H,14-15H2,1-4H3,(H,30,36).

What are the key properties of 4-chloro-N-(4-methoxyphenyl)-1-[[1-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide?

4-chloro-N-(4-methoxyphenyl)-1-[[1-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 532.00 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-(4-methoxyphenyl)-1-[[1-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 122442774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).