N-[4-[4,5-difluoro-2-[methyl(methylsulfonyl)amino]anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide

C19H20F2N6O4S — CID 134438949

About N-[4-[4,5-difluoro-2-[methyl(methylsulfonyl)amino]anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide

N-[4-[4,5-difluoro-2-[methyl(methylsulfonyl)amino]anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide (PubChem CID 134438949) has the molecular formula C19H20F2N6O4S and a molecular weight of 466.47 g/mol. Its IUPAC name is N-[4-[4,5-difluoro-2-[methyl(methylsulfonyl)amino]anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[4-[4,5-difluoro-2-[methyl(methylsulfonyl)amino]anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide
• PubChem CID: 134438949
• Molecular Formula: C19H20F2N6O4S
• Molecular Weight: 466.47 g/mol
• Exact Mass: 466.12
• IUPAC Name: N-[4-[4,5-difluoro-2-[methyl(methylsulfonyl)amino]anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide
• SMILES: CN(c1cc(F)c(F)cc1Nc1cc(NC(=O)C2CC2)nc2[nH]n(C)c(=O)c12)S(C)(=O)=O
• InChI: InChI=1S/C19H20F2N6O4S/c1-26-19(29)16-13(8-15(23-17(16)25-26)24-18(28)9-4-5-9)22-12-6-10(20)11(21)7-14(12)27(2)32(3,30)31/h6-9H,4-5H2,1-3H3,(H3,22,23,24,25,28)
• InChIKey: YWIGYVVISLRXAD-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 129.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.47
LogP ≤ 5	2.03
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-[4,5-difluoro-2-[methyl(methylsulfonyl)amino]anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide?

The IUPAC name of N-[4-[4,5-difluoro-2-[methyl(methylsulfonyl)amino]anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide (CID 134438949) is N-[4-[4,5-difluoro-2-[methyl(methylsulfonyl)amino]anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[4-[4,5-difluoro-2-[methyl(methylsulfonyl)amino]anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[4-[4,5-difluoro-2-[methyl(methylsulfonyl)amino]anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide is CN(c1cc(F)c(F)cc1Nc1cc(NC(=O)C2CC2)nc2[nH]n(C)c(=O)c12)S(C)(=O)=O.

What is the InChIKey of N-[4-[4,5-difluoro-2-[methyl(methylsulfonyl)amino]anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide?

The InChIKey is YWIGYVVISLRXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N6O4S/c1-26-19(29)16-13(8-15(23-17(16)25-26)24-18(28)9-4-5-9)22-12-6-10(20)11(21)7-14(12)27(2)32(3,30)31/h6-9H,4-5H2,1-3H3,(H3,22,23,24,25,28).

What are the key properties of N-[4-[4,5-difluoro-2-[methyl(methylsulfonyl)amino]anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide?

N-[4-[4,5-difluoro-2-[methyl(methylsulfonyl)amino]anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide has a molecular weight of 466.47 g/mol, XLogP of 2.03, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4,5-difluoro-2-[methyl(methylsulfonyl)amino]anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide is sourced from PubChem (CID 134438949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).