N-[2,4-difluoro-3-[4-[3-(2-methoxyethoxy)-1H-pyrazolo[5,4-b]pyridin-5-yl]triazol-1-yl]phenyl]-3-phenylbenzenesulfonamide

C29H23F2N7O4S — CID 172835377

IUPACN-[2,4-difluoro-3-[4-[3-(2-methoxyethoxy)-1H-pyrazolo[5,4-b]pyridin-5-yl]triazol-1-yl]phenyl]-3-phenylbenzenesulfonamide
SMILESCOCCOc1n[nH]c2ncc(-c3cn(-c4c(F)ccc(NS(=O)(=O)c5cccc(-c6ccccc6)c5)c4F)nn3)cc12
InChIInChI=1S/C29H23F2N7O4S/c1-41-12-13-42-29-22-15-20(16-32-28(22)34-35-29)25-17-38(37-33-25)27-23(30)10-11-24(26(27)31)36-43(39,40)21-9-5-8-19(14-21)18-6-3-2-4-7-18/h2-11,14-17,36H,12-13H2,1H3,(H,32,34,35)
InChIKeyWBTDDCOOXDXWKT-UHFFFAOYSA-N
MW603.61 g/mol
LogP4.98
Rot. Bonds10

About N-[2,4-difluoro-3-[4-[3-(2-methoxyethoxy)-1H-pyrazolo[5,4-b]pyridin-5-yl]triazol-1-yl]phenyl]-3-phenylbenzenesulfonamide

N-[2,4-difluoro-3-[4-[3-(2-methoxyethoxy)-1H-pyrazolo[5,4-b]pyridin-5-yl]triazol-1-yl]phenyl]-3-phenylbenzenesulfonamide (PubChem CID 172835377) has the molecular formula C29H23F2N7O4S and a molecular weight of 603.61 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[4-[3-(2-methoxyethoxy)-1H-pyrazolo[5,4-b]pyridin-5-yl]triazol-1-yl]phenyl]-3-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[4-[3-(2-methoxyethoxy)-1H-pyrazolo[5,4-b]pyridin-5-yl]triazol-1-yl]phenyl]-3-phenylbenzenesulfonamide
PubChem CID172835377
Molecular FormulaC29H23F2N7O4S
Molecular Weight603.61 g/mol
Exact Mass603.15
IUPAC NameN-[2,4-difluoro-3-[4-[3-(2-methoxyethoxy)-1H-pyrazolo[5,4-b]pyridin-5-yl]triazol-1-yl]phenyl]-3-phenylbenzenesulfonamide
SMILESCOCCOc1n[nH]c2ncc(-c3cn(-c4c(F)ccc(NS(=O)(=O)c5cccc(-c6ccccc6)c5)c4F)nn3)cc12
InChIInChI=1S/C29H23F2N7O4S/c1-41-12-13-42-29-22-15-20(16-32-28(22)34-35-29)25-17-38(37-33-25)27-23(30)10-11-24(26(27)31)36-43(39,40)21-9-5-8-19(14-21)18-6-3-2-4-7-18/h2-11,14-17,36H,12-13H2,1H3,(H,32,34,35)
InChIKeyWBTDDCOOXDXWKT-UHFFFAOYSA-N
XLogP4.98
TPSA136.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.61
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2,4-difluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]-1H-imidazole-5-sulfonamide
CID 154634899
3-chloro-N-[2,4-difluoro-3-[5-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-1H-imidazol-2-yl]phenyl]benzenesulfonamide
CID 154634897
2-[[3-(4-fluorophenyl)phenyl]sulfonylamino]benzoic acid
CID 123387963
N-(2,5-difluorophenyl)-4-[2-(methoxymethyl)pyrimidin-5-yl]benzenesulfonamide
CID 141437586
N-[2-fluoro-3-[2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)acetyl]phenyl]propane-1-sulfonamide
CID 58227803
N-[2,4-difluoro-3-[2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)acetyl]phenyl]propane-1-sulfonamide
CID 58227721
2-[2,4-dichloro-6-[(2-fluoro-5-phenylphenyl)sulfamoyl]phenoxy]acetamide
CID 146545931
2,4-difluoro-N-[5-(3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)-2-(2-methoxyethoxy)-3-pyridinyl]benzenesulfonamide
CID 155031847
N-[2,4-difluoro-3-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 58086297
(2S)-3-[6-[5-[(3-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide
CID 148912159
N-[2,4-difluoro-3-[5-[2-(2-methylpropyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide
CID 58368860
N-[2,4-difluoro-3-[5-(1H-indazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide
CID 58368837

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[4-[3-(2-methoxyethoxy)-1H-pyrazolo[5,4-b]pyridin-5-yl]triazol-1-yl]phenyl]-3-phenylbenzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[4-[3-(2-methoxyethoxy)-1H-pyrazolo[5,4-b]pyridin-5-yl]triazol-1-yl]phenyl]-3-phenylbenzenesulfonamide (CID 172835377) is N-[2,4-difluoro-3-[4-[3-(2-methoxyethoxy)-1H-pyrazolo[5,4-b]pyridin-5-yl]triazol-1-yl]phenyl]-3-phenylbenzenesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[4-[3-(2-methoxyethoxy)-1H-pyrazolo[5,4-b]pyridin-5-yl]triazol-1-yl]phenyl]-3-phenylbenzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[4-[3-(2-methoxyethoxy)-1H-pyrazolo[5,4-b]pyridin-5-yl]triazol-1-yl]phenyl]-3-phenylbenzenesulfonamide is COCCOc1n[nH]c2ncc(-c3cn(-c4c(F)ccc(NS(=O)(=O)c5cccc(-c6ccccc6)c5)c4F)nn3)cc12.
What is the InChIKey of N-[2,4-difluoro-3-[4-[3-(2-methoxyethoxy)-1H-pyrazolo[5,4-b]pyridin-5-yl]triazol-1-yl]phenyl]-3-phenylbenzenesulfonamide?
The InChIKey is WBTDDCOOXDXWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F2N7O4S/c1-41-12-13-42-29-22-15-20(16-32-28(22)34-35-29)25-17-38(37-33-25)27-23(30)10-11-24(26(27)31)36-43(39,40)21-9-5-8-19(14-21)18-6-3-2-4-7-18/h2-11,14-17,36H,12-13H2,1H3,(H,32,34,35).
What are the key properties of N-[2,4-difluoro-3-[4-[3-(2-methoxyethoxy)-1H-pyrazolo[5,4-b]pyridin-5-yl]triazol-1-yl]phenyl]-3-phenylbenzenesulfonamide?
N-[2,4-difluoro-3-[4-[3-(2-methoxyethoxy)-1H-pyrazolo[5,4-b]pyridin-5-yl]triazol-1-yl]phenyl]-3-phenylbenzenesulfonamide has a molecular weight of 603.61 g/mol, XLogP of 4.98, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[4-[3-(2-methoxyethoxy)-1H-pyrazolo[5,4-b]pyridin-5-yl]triazol-1-yl]phenyl]-3-phenylbenzenesulfonamide is sourced from PubChem (CID 172835377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).