1-(2,4-dimethoxyphenyl)-N-hydroxy-4-[(4-methoxyphenyl)sulfonylmethyl-pyridin-3-ylamino]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide

C29H28N6O7S — CID 10232506

IUPAC1-(2,4-dimethoxyphenyl)-N-hydroxy-4-[(4-methoxyphenyl)sulfonylmethyl-pyridin-3-ylamino]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCOc1ccc(S(=O)(=O)CN(c2cccnc2)c2c(C(=O)NO)cnc3c2c(C)nn3-c2ccc(OC)cc2OC)cc1
InChIInChI=1S/C29H28N6O7S/c1-18-26-27(34(19-6-5-13-30-15-19)17-43(38,39)22-10-7-20(40-2)8-11-22)23(29(36)33-37)16-31-28(26)35(32-18)24-12-9-21(41-3)14-25(24)42-4/h5-16,37H,17H2,1-4H3,(H,33,36)
InChIKeySDCCSPTUZFGRRE-UHFFFAOYSA-N
MW604.65 g/mol
LogP3.84
Rot. Bonds10

About 1-(2,4-dimethoxyphenyl)-N-hydroxy-4-[(4-methoxyphenyl)sulfonylmethyl-pyridin-3-ylamino]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide

1-(2,4-dimethoxyphenyl)-N-hydroxy-4-[(4-methoxyphenyl)sulfonylmethyl-pyridin-3-ylamino]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 10232506) has the molecular formula C29H28N6O7S and a molecular weight of 604.65 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-N-hydroxy-4-[(4-methoxyphenyl)sulfonylmethyl-pyridin-3-ylamino]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-N-hydroxy-4-[(4-methoxyphenyl)sulfonylmethyl-pyridin-3-ylamino]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID10232506
Molecular FormulaC29H28N6O7S
Molecular Weight604.65 g/mol
Exact Mass604.17
IUPAC Name1-(2,4-dimethoxyphenyl)-N-hydroxy-4-[(4-methoxyphenyl)sulfonylmethyl-pyridin-3-ylamino]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCOc1ccc(S(=O)(=O)CN(c2cccnc2)c2c(C(=O)NO)cnc3c2c(C)nn3-c2ccc(OC)cc2OC)cc1
InChIInChI=1S/C29H28N6O7S/c1-18-26-27(34(19-6-5-13-30-15-19)17-43(38,39)22-10-7-20(40-2)8-11-22)23(29(36)33-37)16-31-28(26)35(32-18)24-12-9-21(41-3)14-25(24)42-4/h5-16,37H,17H2,1-4H3,(H,33,36)
InChIKeySDCCSPTUZFGRRE-UHFFFAOYSA-N
XLogP3.84
TPSA158.00 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.65
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-1-(2-methoxyphenyl)-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 10120813
N-hydroxy-4-[(4-methoxyphenyl)sulfonylmethyl-thiophen-3-ylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 10277921
N-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(pyridin-4-ylmethyl)amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 10206168
N-hydroxy-8-methoxy-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]quinoline-3-carboxamide
CID 10141426
N-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 10206977
5-ethyl-N-hydroxy-2-[[(4-methoxyphenyl)sulfonylamino]-(pyridin-3-ylmethyl)amino]-3-methylbenzamide
CID 142641474
4-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 10186703
ethyl 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 22322115
4-(2,4-dimethoxyphenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108600
3-tert-butyl-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-1-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 18549774
4-chloro-1-(4-methoxyphenyl)-3-methyl-N-(3-methyl-2-pyridinyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 7626977
5-bromo-N-hydroxy-2-[(4-methoxyphenyl)sulfanyl-(pyridin-3-ylmethyl)amino]-3-methylbenzamide
CID 142961768

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-N-hydroxy-4-[(4-methoxyphenyl)sulfonylmethyl-pyridin-3-ylamino]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-N-hydroxy-4-[(4-methoxyphenyl)sulfonylmethyl-pyridin-3-ylamino]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide (CID 10232506) is 1-(2,4-dimethoxyphenyl)-N-hydroxy-4-[(4-methoxyphenyl)sulfonylmethyl-pyridin-3-ylamino]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-N-hydroxy-4-[(4-methoxyphenyl)sulfonylmethyl-pyridin-3-ylamino]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-N-hydroxy-4-[(4-methoxyphenyl)sulfonylmethyl-pyridin-3-ylamino]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide is COc1ccc(S(=O)(=O)CN(c2cccnc2)c2c(C(=O)NO)cnc3c2c(C)nn3-c2ccc(OC)cc2OC)cc1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-N-hydroxy-4-[(4-methoxyphenyl)sulfonylmethyl-pyridin-3-ylamino]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is SDCCSPTUZFGRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O7S/c1-18-26-27(34(19-6-5-13-30-15-19)17-43(38,39)22-10-7-20(40-2)8-11-22)23(29(36)33-37)16-31-28(26)35(32-18)24-12-9-21(41-3)14-25(24)42-4/h5-16,37H,17H2,1-4H3,(H,33,36).
What are the key properties of 1-(2,4-dimethoxyphenyl)-N-hydroxy-4-[(4-methoxyphenyl)sulfonylmethyl-pyridin-3-ylamino]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide?
1-(2,4-dimethoxyphenyl)-N-hydroxy-4-[(4-methoxyphenyl)sulfonylmethyl-pyridin-3-ylamino]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 604.65 g/mol, XLogP of 3.84, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-N-hydroxy-4-[(4-methoxyphenyl)sulfonylmethyl-pyridin-3-ylamino]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 10232506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).