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

C21H22FN5O4S — CID 153432576

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

N-[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 153432576) has the molecular formula C21H22FN5O4S and a molecular weight of 459.50 g/mol. Its IUPAC name is N-[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide
• PubChem CID: 153432576
• Molecular Formula: C21H22FN5O4S
• Molecular Weight: 459.50 g/mol
• Exact Mass: 459.14
• IUPAC Name: N-[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide
• SMILES: Cn1[nH]c2nc(NC(=O)C3CC3F)cc(Nc3ccc(C4CC4)cc3S(C)(=O)=O)c2c1=O
• InChI: InChI=1S/C21H22FN5O4S/c1-27-21(29)18-15(9-17(24-19(18)26-27)25-20(28)12-8-13(12)22)23-14-6-5-11(10-3-4-10)7-16(14)32(2,30)31/h5-7,9-10,12-13H,3-4,8H2,1-2H3,(H3,23,24,25,26,28)
• InChIKey: PYWRQLTXEZSQEP-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 125.95 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	459.50
LogP ≤ 5	2.58
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-cyclopropyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide?

The IUPAC name of N-[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide (CID 153432576) is N-[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide.

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

The canonical SMILES for N-[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide is Cn1[nH]c2nc(NC(=O)C3CC3F)cc(Nc3ccc(C4CC4)cc3S(C)(=O)=O)c2c1=O.

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

The InChIKey is PYWRQLTXEZSQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O4S/c1-27-21(29)18-15(9-17(24-19(18)26-27)25-20(28)12-8-13(12)22)23-14-6-5-11(10-3-4-10)7-16(14)32(2,30)31/h5-7,9-10,12-13H,3-4,8H2,1-2H3,(H3,23,24,25,26,28).

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

N-[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 459.50 g/mol, XLogP of 2.58, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 153432576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).