N-[2,4-difluoro-3-[5-(3-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide

C23H20F2N4O4S — CID 139369662

IUPACN-[2,4-difluoro-3-[5-(3-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2[nH]nc3ncc(-c4cccc(OC)c4)cc23)c1F
InChIInChI=1S/C23H20F2N4O4S/c1-3-9-34(31,32)29-18-8-7-17(24)19(20(18)25)22(30)21-16-11-14(12-26-23(16)28-27-21)13-5-4-6-15(10-13)33-2/h4-8,10-12,29H,3,9H2,1-2H3,(H,26,27,28)
InChIKeyJARRSIKESKBYQW-UHFFFAOYSA-N
MW486.50 g/mol
LogP4.29
Rot. Bonds8

About N-[2,4-difluoro-3-[5-(3-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide

N-[2,4-difluoro-3-[5-(3-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (PubChem CID 139369662) has the molecular formula C23H20F2N4O4S and a molecular weight of 486.50 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-(3-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[5-(3-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
PubChem CID139369662
Molecular FormulaC23H20F2N4O4S
Molecular Weight486.50 g/mol
Exact Mass486.12
IUPAC NameN-[2,4-difluoro-3-[5-(3-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2[nH]nc3ncc(-c4cccc(OC)c4)cc23)c1F
InChIInChI=1S/C23H20F2N4O4S/c1-3-9-34(31,32)29-18-8-7-17(24)19(20(18)25)22(30)21-16-11-14(12-26-23(16)28-27-21)13-5-4-6-15(10-13)33-2/h4-8,10-12,29H,3,9H2,1-2H3,(H,26,27,28)
InChIKeyJARRSIKESKBYQW-UHFFFAOYSA-N
XLogP4.29
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[5-(3-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[5-(3-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (CID 139369662) is N-[2,4-difluoro-3-[5-(3-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[5-(3-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[5-(3-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2[nH]nc3ncc(-c4cccc(OC)c4)cc23)c1F.
What is the InChIKey of N-[2,4-difluoro-3-[5-(3-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The InChIKey is JARRSIKESKBYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4O4S/c1-3-9-34(31,32)29-18-8-7-17(24)19(20(18)25)22(30)21-16-11-14(12-26-23(16)28-27-21)13-5-4-6-15(10-13)33-2/h4-8,10-12,29H,3,9H2,1-2H3,(H,26,27,28).
What are the key properties of N-[2,4-difluoro-3-[5-(3-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
N-[2,4-difluoro-3-[5-(3-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide has a molecular weight of 486.50 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[5-(3-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 139369662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).