N-[3-[5-(4-aminophenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide

C26H19F2N5O3S — CID 164621749

IUPACN-[3-[5-(4-aminophenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide
SMILESNc1ccc(-c2cnc3n[nH]c(C(=O)c4c(F)ccc(NS(=O)(=O)Cc5ccccc5)c4F)c3c2)cc1
InChIInChI=1S/C26H19F2N5O3S/c27-20-10-11-21(33-37(35,36)14-15-4-2-1-3-5-15)23(28)22(20)25(34)24-19-12-17(13-30-26(19)32-31-24)16-6-8-18(29)9-7-16/h1-13,33H,14,29H2,(H,30,31,32)
InChIKeyUPJZIJDYXTYCDV-UHFFFAOYSA-N
MW519.53 g/mol
LogP4.66
Rot. Bonds7

About N-[3-[5-(4-aminophenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide

N-[3-[5-(4-aminophenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide (PubChem CID 164621749) has the molecular formula C26H19F2N5O3S and a molecular weight of 519.53 g/mol. Its IUPAC name is N-[3-[5-(4-aminophenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[5-(4-aminophenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide
PubChem CID164621749
Molecular FormulaC26H19F2N5O3S
Molecular Weight519.53 g/mol
Exact Mass519.12
IUPAC NameN-[3-[5-(4-aminophenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide
SMILESNc1ccc(-c2cnc3n[nH]c(C(=O)c4c(F)ccc(NS(=O)(=O)Cc5ccccc5)c4F)c3c2)cc1
InChIInChI=1S/C26H19F2N5O3S/c27-20-10-11-21(33-37(35,36)14-15-4-2-1-3-5-15)23(28)22(20)25(34)24-19-12-17(13-30-26(19)32-31-24)16-6-8-18(29)9-7-16/h1-13,33H,14,29H2,(H,30,31,32)
InChIKeyUPJZIJDYXTYCDV-UHFFFAOYSA-N
XLogP4.66
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.53
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(4-aminophenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[3-[5-(4-aminophenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide (CID 164621749) is N-[3-[5-(4-aminophenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[3-[5-(4-aminophenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[3-[5-(4-aminophenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide is Nc1ccc(-c2cnc3n[nH]c(C(=O)c4c(F)ccc(NS(=O)(=O)Cc5ccccc5)c4F)c3c2)cc1.
What is the InChIKey of N-[3-[5-(4-aminophenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide?
The InChIKey is UPJZIJDYXTYCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2N5O3S/c27-20-10-11-21(33-37(35,36)14-15-4-2-1-3-5-15)23(28)22(20)25(34)24-19-12-17(13-30-26(19)32-31-24)16-6-8-18(29)9-7-16/h1-13,33H,14,29H2,(H,30,31,32).
What are the key properties of N-[3-[5-(4-aminophenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide?
N-[3-[5-(4-aminophenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide has a molecular weight of 519.53 g/mol, XLogP of 4.66, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(4-aminophenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 164621749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).