N-[4-[2-(ethylsulfonylamino)-4,5-difluoroanilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide

C19H20F2N6O4S — CID 134563083

About N-[4-[2-(ethylsulfonylamino)-4,5-difluoroanilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide

N-[4-[2-(ethylsulfonylamino)-4,5-difluoroanilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide (PubChem CID 134563083) has the molecular formula C19H20F2N6O4S and a molecular weight of 466.47 g/mol. Its IUPAC name is N-[4-[2-(ethylsulfonylamino)-4,5-difluoroanilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[4-[2-(ethylsulfonylamino)-4,5-difluoroanilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide
• PubChem CID: 134563083
• Molecular Formula: C19H20F2N6O4S
• Molecular Weight: 466.47 g/mol
• Exact Mass: 466.12
• IUPAC Name: N-[4-[2-(ethylsulfonylamino)-4,5-difluoroanilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide
• SMILES: CCS(=O)(=O)Nc1cc(F)c(F)cc1Nc1cc(NC(=O)C2CC2)nc2[nH]n(C)c(=O)c12
• InChI: InChI=1S/C19H20F2N6O4S/c1-3-32(30,31)26-13-7-11(21)10(20)6-12(13)22-14-8-15(24-18(28)9-4-5-9)23-17-16(14)19(29)27(2)25-17/h6-9,26H,3-5H2,1-2H3,(H3,22,23,24,25,28)
• InChIKey: ZNOSTSORLRGQTA-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 137.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.47
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	4
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-[2-(ethylsulfonylamino)-4,5-difluoroanilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide?

The IUPAC name of N-[4-[2-(ethylsulfonylamino)-4,5-difluoroanilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide (CID 134563083) is N-[4-[2-(ethylsulfonylamino)-4,5-difluoroanilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide.

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

The canonical SMILES for N-[4-[2-(ethylsulfonylamino)-4,5-difluoroanilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide is CCS(=O)(=O)Nc1cc(F)c(F)cc1Nc1cc(NC(=O)C2CC2)nc2[nH]n(C)c(=O)c12.

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

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

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

N-[4-[2-(ethylsulfonylamino)-4,5-difluoroanilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide has a molecular weight of 466.47 g/mol, XLogP of 2.39, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(ethylsulfonylamino)-4,5-difluoroanilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide is sourced from PubChem (CID 134563083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).