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

C23H19ClF2N4O4S — CID 139369719

IUPACN-[3-[5-(2-chloro-4-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2[nH]nc3ncc(-c4ccc(OC)cc4Cl)cc23)c1F
InChIInChI=1S/C23H19ClF2N4O4S/c1-3-8-35(32,33)30-18-7-6-17(25)19(20(18)26)22(31)21-15-9-12(11-27-23(15)29-28-21)14-5-4-13(34-2)10-16(14)24/h4-7,9-11,30H,3,8H2,1-2H3,(H,27,28,29)
InChIKeyHIFSUIBXPYGBLF-UHFFFAOYSA-N
MW520.95 g/mol
LogP4.95
Rot. Bonds8

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

N-[3-[5-(2-chloro-4-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 139369719) has the molecular formula C23H19ClF2N4O4S and a molecular weight of 520.95 g/mol. Its IUPAC name is N-[3-[5-(2-chloro-4-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[5-(2-chloro-4-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
PubChem CID139369719
Molecular FormulaC23H19ClF2N4O4S
Molecular Weight520.95 g/mol
Exact Mass520.08
IUPAC NameN-[3-[5-(2-chloro-4-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2[nH]nc3ncc(-c4ccc(OC)cc4Cl)cc23)c1F
InChIInChI=1S/C23H19ClF2N4O4S/c1-3-8-35(32,33)30-18-7-6-17(25)19(20(18)26)22(31)21-15-9-12(11-27-23(15)29-28-21)14-5-4-13(34-2)10-16(14)24/h4-7,9-11,30H,3,8H2,1-2H3,(H,27,28,29)
InChIKeyHIFSUIBXPYGBLF-UHFFFAOYSA-N
XLogP4.95
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.95
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2-chloro-4-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[5-(2-chloro-4-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide (CID 139369719) is N-[3-[5-(2-chloro-4-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[5-(2-chloro-4-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[5-(2-chloro-4-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2[nH]nc3ncc(-c4ccc(OC)cc4Cl)cc23)c1F.
What is the InChIKey of N-[3-[5-(2-chloro-4-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The InChIKey is HIFSUIBXPYGBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF2N4O4S/c1-3-8-35(32,33)30-18-7-6-17(25)19(20(18)26)22(31)21-15-9-12(11-27-23(15)29-28-21)14-5-4-13(34-2)10-16(14)24/h4-7,9-11,30H,3,8H2,1-2H3,(H,27,28,29).
What are the key properties of N-[3-[5-(2-chloro-4-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?
N-[3-[5-(2-chloro-4-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 520.95 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(2-chloro-4-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 139369719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).