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

C26H24ClN7O3 — CID 122442618

IUPAC4-chloro-N-(4-methoxyphenyl)-1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCOc1ccc(Cn2cc(Cn3nc(C)c4c(Cl)c(C(=O)Nc5ccc(OC)cc5)cnc43)nn2)cc1
InChIInChI=1S/C26H24ClN7O3/c1-16-23-24(27)22(26(35)29-18-6-10-21(37-3)11-7-18)12-28-25(23)34(31-16)15-19-14-33(32-30-19)13-17-4-8-20(36-2)9-5-17/h4-12,14H,13,15H2,1-3H3,(H,29,35)
InChIKeyXZOLBOACNTWLTB-UHFFFAOYSA-N
MW517.98 g/mol
LogP4.35
Rot. Bonds8

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

4-chloro-N-(4-methoxyphenyl)-1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 122442618) has the molecular formula C26H24ClN7O3 and a molecular weight of 517.98 g/mol. Its IUPAC name is 4-chloro-N-(4-methoxyphenyl)-1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-(4-methoxyphenyl)-1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID122442618
Molecular FormulaC26H24ClN7O3
Molecular Weight517.98 g/mol
Exact Mass517.16
IUPAC Name4-chloro-N-(4-methoxyphenyl)-1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCOc1ccc(Cn2cc(Cn3nc(C)c4c(Cl)c(C(=O)Nc5ccc(OC)cc5)cnc43)nn2)cc1
InChIInChI=1S/C26H24ClN7O3/c1-16-23-24(27)22(26(35)29-18-6-10-21(37-3)11-7-18)12-28-25(23)34(31-16)15-19-14-33(32-30-19)13-17-4-8-20(36-2)9-5-17/h4-12,14H,13,15H2,1-3H3,(H,29,35)
InChIKeyXZOLBOACNTWLTB-UHFFFAOYSA-N
XLogP4.35
TPSA108.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.98
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4-methoxyphenyl)-1-[[1-[(4-methoxyphenyl)methyl]triazol-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]triazol-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide (CID 122442618) is 4-chloro-N-(4-methoxyphenyl)-1-[[1-[(4-methoxyphenyl)methyl]triazol-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]triazol-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]triazol-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide is COc1ccc(Cn2cc(Cn3nc(C)c4c(Cl)c(C(=O)Nc5ccc(OC)cc5)cnc43)nn2)cc1.
What is the InChIKey of 4-chloro-N-(4-methoxyphenyl)-1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is XZOLBOACNTWLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN7O3/c1-16-23-24(27)22(26(35)29-18-6-10-21(37-3)11-7-18)12-28-25(23)34(31-16)15-19-14-33(32-30-19)13-17-4-8-20(36-2)9-5-17/h4-12,14H,13,15H2,1-3H3,(H,29,35).
What are the key properties of 4-chloro-N-(4-methoxyphenyl)-1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide?
4-chloro-N-(4-methoxyphenyl)-1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 517.98 g/mol, XLogP of 4.35, 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]triazol-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 122442618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).