4-[[(4-methoxyphenyl)sulfonyl-pyridin-3-ylmethyl]amino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate

C26H20N5O5S- — CID 18549777

IUPAC4-[[(4-methoxyphenyl)sulfonyl-pyridin-3-ylmethyl]amino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCOc1ccc(S(=O)(=O)C(Nc2c(C(=O)[O-])cnc3c2cnn3-c2ccccc2)c2cccnc2)cc1
InChIInChI=1S/C26H21N5O5S/c1-36-19-9-11-20(12-10-19)37(34,35)25(17-6-5-13-27-14-17)30-23-21-16-29-31(18-7-3-2-4-8-18)24(21)28-15-22(23)26(32)33/h2-16,25H,1H3,(H,28,30)(H,32,33)/p-1
InChIKeyPYSNAZWLZCXMLT-UHFFFAOYSA-M
MW514.54 g/mol
LogP2.77
Rot. Bonds8

About 4-[[(4-methoxyphenyl)sulfonyl-pyridin-3-ylmethyl]amino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate

4-[[(4-methoxyphenyl)sulfonyl-pyridin-3-ylmethyl]amino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 18549777) has the molecular formula C26H20N5O5S- and a molecular weight of 514.54 g/mol. Its IUPAC name is 4-[[(4-methoxyphenyl)sulfonyl-pyridin-3-ylmethyl]amino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Name4-[[(4-methoxyphenyl)sulfonyl-pyridin-3-ylmethyl]amino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID18549777
Molecular FormulaC26H20N5O5S-
Molecular Weight514.54 g/mol
Exact Mass514.12
IUPAC Name4-[[(4-methoxyphenyl)sulfonyl-pyridin-3-ylmethyl]amino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCOc1ccc(S(=O)(=O)C(Nc2c(C(=O)[O-])cnc3c2cnn3-c2ccccc2)c2cccnc2)cc1
InChIInChI=1S/C26H21N5O5S/c1-36-19-9-11-20(12-10-19)37(34,35)25(17-6-5-13-27-14-17)30-23-21-16-29-31(18-7-3-2-4-8-18)24(21)28-15-22(23)26(32)33/h2-16,25H,1H3,(H,28,30)(H,32,33)/p-1
InChIKeyPYSNAZWLZCXMLT-UHFFFAOYSA-M
XLogP2.77
TPSA139.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.54
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[[(4-methoxyphenyl)sulfonyl-pyridin-3-ylmethyl]amino]-3,5-dimethylbenzoic acid
CID 70114661
4-[[(4-methoxyphenyl)sulfonyl-pyridin-3-ylmethyl]amino]-3-methyl-[1,2]thiazolo[5,4-b]pyridine-5-carboxylic acid
CID 22322136
4-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 10186703
ethyl 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 22322147
N-[(2S)-2-(4-methoxyphenyl)sulfonyl-2-pyridin-3-ylethyl]-2-methylpropanamide
CID 9156623
N'-[(2S)-2-(4-methoxyphenyl)sulfonyl-2-pyridin-3-ylethyl]-N-(2-methylpropyl)oxamide
CID 9156975
N'-(4-methoxyphenyl)-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide
CID 22517357
2-(4-methoxyphenyl)sulfonyl-2-pyridin-3-ylethanamine;dihydrochloride
CID 20982708
2-[[[4-(3-chloropropoxy)phenyl]sulfonyl-pyridin-3-ylmethyl]amino]-N-hydroxyacetamide
CID 87399861
N'-[(2S)-2-(4-methoxyphenyl)sulfonyl-2-pyridin-3-ylethyl]-N-propyloxamide
CID 9156929
N-[(4-methoxyphenyl)methyl]-N'-[(2R)-2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide
CID 40773843
N-[(4-methoxyphenyl)methyl]-N'-[(2S)-2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide
CID 40773845

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-methoxyphenyl)sulfonyl-pyridin-3-ylmethyl]amino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of 4-[[(4-methoxyphenyl)sulfonyl-pyridin-3-ylmethyl]amino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 18549777) is 4-[[(4-methoxyphenyl)sulfonyl-pyridin-3-ylmethyl]amino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for 4-[[(4-methoxyphenyl)sulfonyl-pyridin-3-ylmethyl]amino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for 4-[[(4-methoxyphenyl)sulfonyl-pyridin-3-ylmethyl]amino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate is COc1ccc(S(=O)(=O)C(Nc2c(C(=O)[O-])cnc3c2cnn3-c2ccccc2)c2cccnc2)cc1.
What is the InChIKey of 4-[[(4-methoxyphenyl)sulfonyl-pyridin-3-ylmethyl]amino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is PYSNAZWLZCXMLT-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H21N5O5S/c1-36-19-9-11-20(12-10-19)37(34,35)25(17-6-5-13-27-14-17)30-23-21-16-29-31(18-7-3-2-4-8-18)24(21)28-15-22(23)26(32)33/h2-16,25H,1H3,(H,28,30)(H,32,33)/p-1.
What are the key properties of 4-[[(4-methoxyphenyl)sulfonyl-pyridin-3-ylmethyl]amino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
4-[[(4-methoxyphenyl)sulfonyl-pyridin-3-ylmethyl]amino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 514.54 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-methoxyphenyl)sulfonyl-pyridin-3-ylmethyl]amino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 18549777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).