N-[4-(4-cyclobutyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclopropane-1-carboxamide

C22H23F2N5O4S — CID 166843908

About N-[4-(4-cyclobutyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclopropane-1-carboxamide

N-[4-(4-cyclobutyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclopropane-1-carboxamide (PubChem CID 166843908) has the molecular formula C22H23F2N5O4S and a molecular weight of 491.52 g/mol. Its IUPAC name is N-[4-(4-cyclobutyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-(4-cyclobutyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclopropane-1-carboxamide
• PubChem CID: 166843908
• Molecular Formula: C22H23F2N5O4S
• Molecular Weight: 491.52 g/mol
• Exact Mass: 491.14
• IUPAC Name: N-[4-(4-cyclobutyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclopropane-1-carboxamide
• SMILES: Cn1[nH]c2nc(NC(=O)C3CC3(F)F)cc(Nc3ccc(C4CCC4)cc3S(C)(=O)=O)c2c1=O
• InChI: InChI=1S/C22H23F2N5O4S/c1-29-21(31)18-15(9-17(26-19(18)28-29)27-20(30)13-10-22(13,23)24)25-14-7-6-12(11-4-3-5-11)8-16(14)34(2,32)33/h6-9,11,13H,3-5,10H2,1-2H3,(H3,25,26,27,28,30)
• InChIKey: XFKQIYNJHKZAIJ-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 125.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.52
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-cyclobutyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclopropane-1-carboxamide?

The IUPAC name of N-[4-(4-cyclobutyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclopropane-1-carboxamide (CID 166843908) is N-[4-(4-cyclobutyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclopropane-1-carboxamide.

What is the SMILES notation for N-[4-(4-cyclobutyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclopropane-1-carboxamide?

The canonical SMILES for N-[4-(4-cyclobutyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclopropane-1-carboxamide is Cn1[nH]c2nc(NC(=O)C3CC3(F)F)cc(Nc3ccc(C4CCC4)cc3S(C)(=O)=O)c2c1=O.

What is the InChIKey of N-[4-(4-cyclobutyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclopropane-1-carboxamide?

The InChIKey is XFKQIYNJHKZAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O4S/c1-29-21(31)18-15(9-17(26-19(18)28-29)27-20(30)13-10-22(13,23)24)25-14-7-6-12(11-4-3-5-11)8-16(14)34(2,32)33/h6-9,11,13H,3-5,10H2,1-2H3,(H3,25,26,27,28,30).

What are the key properties of N-[4-(4-cyclobutyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclopropane-1-carboxamide?

N-[4-(4-cyclobutyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclopropane-1-carboxamide has a molecular weight of 491.52 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-cyclobutyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclopropane-1-carboxamide is sourced from PubChem (CID 166843908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).