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

C25H21Cl2N7O2 — CID 122442641

IUPAC4-chloro-N-(4-chlorophenyl)-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(Cl)cc5)cnc43)nn2)cc1
InChIInChI=1S/C25H21Cl2N7O2/c1-15-22-23(27)21(25(35)29-18-7-5-17(26)6-8-18)11-28-24(22)34(31-15)14-19-13-33(32-30-19)12-16-3-9-20(36-2)10-4-16/h3-11,13H,12,14H2,1-2H3,(H,29,35)
InChIKeyRWKSDXLKHBDDOG-UHFFFAOYSA-N
MW522.40 g/mol
LogP5.00
Rot. Bonds7

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

4-chloro-N-(4-chlorophenyl)-1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 122442641) has the molecular formula C25H21Cl2N7O2 and a molecular weight of 522.40 g/mol. Its IUPAC name is 4-chloro-N-(4-chlorophenyl)-1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-(4-chlorophenyl)-1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID122442641
Molecular FormulaC25H21Cl2N7O2
Molecular Weight522.40 g/mol
Exact Mass521.11
IUPAC Name4-chloro-N-(4-chlorophenyl)-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(Cl)cc5)cnc43)nn2)cc1
InChIInChI=1S/C25H21Cl2N7O2/c1-15-22-23(27)21(25(35)29-18-7-5-17(26)6-8-18)11-28-24(22)34(31-15)14-19-13-33(32-30-19)12-16-3-9-20(36-2)10-4-16/h3-11,13H,12,14H2,1-2H3,(H,29,35)
InChIKeyRWKSDXLKHBDDOG-UHFFFAOYSA-N
XLogP5.00
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.40
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4-chlorophenyl)-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-chlorophenyl)-1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide (CID 122442641) is 4-chloro-N-(4-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-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(Cl)cc5)cnc43)nn2)cc1.
What is the InChIKey of 4-chloro-N-(4-chlorophenyl)-1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is RWKSDXLKHBDDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N7O2/c1-15-22-23(27)21(25(35)29-18-7-5-17(26)6-8-18)11-28-24(22)34(31-15)14-19-13-33(32-30-19)12-16-3-9-20(36-2)10-4-16/h3-11,13H,12,14H2,1-2H3,(H,29,35).
What are the key properties of 4-chloro-N-(4-chlorophenyl)-1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide?
4-chloro-N-(4-chlorophenyl)-1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 522.40 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4-chlorophenyl)-1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 122442641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).