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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Related Compounds

N-[3-(5-chloro-2-methoxyphenyl)-1-methyl-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 49856845
N-{3-[5-chloro-2-(difluoromethoxy)phenyl]-1-methyl-1H-pyrazol-4-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66847152
1-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]-N-methylimidazole-4-carboxamide
CID 9805655
4-[[(3-Chloro-4-methoxyphenyl)methyl]amino]-1-ethyl-n-(4-pyridinylmethyl)-1h-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 9933503
1-(4-benzoylpiperazin-1-yl)-2-[4-[3-(4-methoxyphenyl)pyrazol-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione
CID 25024302
N-(3-(5-chloro-2-methoxyphenyl)-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66850618
Gdc-4379
CID 135378781
4-(3-Methoxyanilino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 9966486
4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 10345264
4-(3-Chloro-4-methoxy-benzylamino)-1-ethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid (5-hydroxy-pentyl)-amide
CID 10411270
4-(2-Methoxyanilino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 11301381
4-(3-Chloro-4-methoxy-benzylamino)-1-ethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid (tetrahydro-furan-2-ylmethyl)-amide
CID 20709323

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).