[5-(4-tert-butylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-[2,4-difluoro-3-(propylsulfanylamino)phenyl]methanone

C26H26F2N4OS — CID 155591824

IUPAC[5-(4-tert-butylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-[2,4-difluoro-3-(propylsulfanylamino)phenyl]methanone
SMILESCCCSNc1c(F)ccc(C(=O)c2[nH]nc3ncc(-c4ccc(C(C)(C)C)cc4)cc23)c1F
InChIInChI=1S/C26H26F2N4OS/c1-5-12-34-32-23-20(27)11-10-18(21(23)28)24(33)22-19-13-16(14-29-25(19)31-30-22)15-6-8-17(9-7-15)26(2,3)4/h6-11,13-14,32H,5,12H2,1-4H3,(H,29,30,31)
InChIKeyBFBHSAKPRMRLRH-UHFFFAOYSA-N
MW480.58 g/mol
LogP6.90
Rot. Bonds7

About [5-(4-tert-butylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-[2,4-difluoro-3-(propylsulfanylamino)phenyl]methanone

[5-(4-tert-butylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-[2,4-difluoro-3-(propylsulfanylamino)phenyl]methanone (PubChem CID 155591824) has the molecular formula C26H26F2N4OS and a molecular weight of 480.58 g/mol. Its IUPAC name is [5-(4-tert-butylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-[2,4-difluoro-3-(propylsulfanylamino)phenyl]methanone.

Molecular Properties

Compound Name[5-(4-tert-butylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-[2,4-difluoro-3-(propylsulfanylamino)phenyl]methanone
PubChem CID155591824
Molecular FormulaC26H26F2N4OS
Molecular Weight480.58 g/mol
Exact Mass480.18
IUPAC Name[5-(4-tert-butylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-[2,4-difluoro-3-(propylsulfanylamino)phenyl]methanone
SMILESCCCSNc1c(F)ccc(C(=O)c2[nH]nc3ncc(-c4ccc(C(C)(C)C)cc4)cc23)c1F
InChIInChI=1S/C26H26F2N4OS/c1-5-12-34-32-23-20(27)11-10-18(21(23)28)24(33)22-19-13-16(14-29-25(19)31-30-22)15-6-8-17(9-7-15)26(2,3)4/h6-11,13-14,32H,5,12H2,1-4H3,(H,29,30,31)
InChIKeyBFBHSAKPRMRLRH-UHFFFAOYSA-N
XLogP6.90
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.58
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,4-difluoro-3-(propylsulfanylamino)phenyl]methanone
CID 169229407
N-[2,6-difluoro-3-[5-(4-propan-2-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 139369562
N-[2,6-difluoro-3-(5-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)phenyl]ethanesulfonamide
CID 139369611
5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-2-carboxylic acid
CID 155591854
methyl 5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrimidine-2-carboxylate
CID 155591807
N-[2,6-difluoro-3-[5-[2-(2H-tetrazol-5-yl)pyrimidin-5-yl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 155591836
4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-methylbenzenesulfonamide
CID 139386290
[2,6-difluoro-3-(propylsulfanylamino)phenyl]-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 144848017
N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]methanesulfonamide;4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;(4-formylphenyl)boronic acid;molecular nitrogen
CID 159234897
2,4-difluoro-3-(propylsulfanylamino)benzoic acid;ethane;propane-1-thiol
CID 153376281
N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4,6-trifluorophenyl]propane-1-sulfonamide;[2,4-difluoro-3-[(methylidene-oxo-propyl-λ6-sulfanyl)amino]phenyl]-[5-(4-methyl-2-methylsulfanylpyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]methanone
CID 167676790
N-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2-fluorophenyl]butane-1-sulfonamide
CID 139369718

Frequently Asked Questions

What is the IUPAC name of [5-(4-tert-butylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-[2,4-difluoro-3-(propylsulfanylamino)phenyl]methanone?
The IUPAC name of [5-(4-tert-butylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-[2,4-difluoro-3-(propylsulfanylamino)phenyl]methanone (CID 155591824) is [5-(4-tert-butylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-[2,4-difluoro-3-(propylsulfanylamino)phenyl]methanone.
What is the SMILES notation for [5-(4-tert-butylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-[2,4-difluoro-3-(propylsulfanylamino)phenyl]methanone?
The canonical SMILES for [5-(4-tert-butylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-[2,4-difluoro-3-(propylsulfanylamino)phenyl]methanone is CCCSNc1c(F)ccc(C(=O)c2[nH]nc3ncc(-c4ccc(C(C)(C)C)cc4)cc23)c1F.
What is the InChIKey of [5-(4-tert-butylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-[2,4-difluoro-3-(propylsulfanylamino)phenyl]methanone?
The InChIKey is BFBHSAKPRMRLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4OS/c1-5-12-34-32-23-20(27)11-10-18(21(23)28)24(33)22-19-13-16(14-29-25(19)31-30-22)15-6-8-17(9-7-15)26(2,3)4/h6-11,13-14,32H,5,12H2,1-4H3,(H,29,30,31).
What are the key properties of [5-(4-tert-butylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-[2,4-difluoro-3-(propylsulfanylamino)phenyl]methanone?
[5-(4-tert-butylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-[2,4-difluoro-3-(propylsulfanylamino)phenyl]methanone has a molecular weight of 480.58 g/mol, XLogP of 6.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-tert-butylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-[2,4-difluoro-3-(propylsulfanylamino)phenyl]methanone is sourced from PubChem (CID 155591824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).