methyl 5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrimidine-2-carboxylate

C22H18F2N6O5S — CID 155591807

IUPACmethyl 5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrimidine-2-carboxylate
SMILESCCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(-c4cnc(C(=O)OC)nc4)cc23)c1F
InChIInChI=1S/C22H18F2N6O5S/c1-3-6-36(33,34)30-18-15(23)5-4-13(16(18)24)19(31)17-14-7-11(8-25-20(14)29-28-17)12-9-26-21(27-10-12)22(32)35-2/h4-5,7-10,30H,3,6H2,1-2H3,(H,25,28,29)
InChIKeyCWXJYUHQQFVDLM-UHFFFAOYSA-N
MW516.49 g/mol
LogP2.86
Rot. Bonds8

About methyl 5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrimidine-2-carboxylate

methyl 5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrimidine-2-carboxylate (PubChem CID 155591807) has the molecular formula C22H18F2N6O5S and a molecular weight of 516.49 g/mol. Its IUPAC name is methyl 5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrimidine-2-carboxylate
PubChem CID155591807
Molecular FormulaC22H18F2N6O5S
Molecular Weight516.49 g/mol
Exact Mass516.10
IUPAC Namemethyl 5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrimidine-2-carboxylate
SMILESCCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(-c4cnc(C(=O)OC)nc4)cc23)c1F
InChIInChI=1S/C22H18F2N6O5S/c1-3-6-36(33,34)30-18-15(23)5-4-13(16(18)24)19(31)17-14-7-11(8-25-20(14)29-28-17)12-9-26-21(27-10-12)22(32)35-2/h4-5,7-10,30H,3,6H2,1-2H3,(H,25,28,29)
InChIKeyCWXJYUHQQFVDLM-UHFFFAOYSA-N
XLogP2.86
TPSA156.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.49
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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
N-[2,6-difluoro-3-[5-(4-propan-2-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 139369562
5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-2-carboxylic acid
CID 155591854
N-[2,6-difluoro-3-(5-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)phenyl]ethanesulfonamide
CID 139369611
[5-(4-tert-butylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-[2,4-difluoro-3-(propylsulfanylamino)phenyl]methanone
CID 155591824
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
4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-methylbenzenesulfonamide
CID 139386290
N-[2,6-difluoro-3-[5-[2-(2-hydroxyethylamino)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 169229400
N-[3-[5-(6-ethenyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide
CID 164938984
N-[2,6-difluoro-3-[5-(2-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 164938953
N-[2,6-difluoro-3-[5-(2-methoxy-4-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 156806273
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 methyl 5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrimidine-2-carboxylate?
The IUPAC name of methyl 5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrimidine-2-carboxylate (CID 155591807) is methyl 5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrimidine-2-carboxylate?
The canonical SMILES for methyl 5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrimidine-2-carboxylate is CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(-c4cnc(C(=O)OC)nc4)cc23)c1F.
What is the InChIKey of methyl 5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrimidine-2-carboxylate?
The InChIKey is CWXJYUHQQFVDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N6O5S/c1-3-6-36(33,34)30-18-15(23)5-4-13(16(18)24)19(31)17-14-7-11(8-25-20(14)29-28-17)12-9-26-21(27-10-12)22(32)35-2/h4-5,7-10,30H,3,6H2,1-2H3,(H,25,28,29).
What are the key properties of methyl 5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrimidine-2-carboxylate?
methyl 5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrimidine-2-carboxylate has a molecular weight of 516.49 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrimidine-2-carboxylate is sourced from PubChem (CID 155591807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).