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

C21H22FN5O2S — CID 166647477

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

N-[4-(4-cyclopropyl-2-methylsulfanylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 166647477) has the molecular formula C21H22FN5O2S and a molecular weight of 427.51 g/mol. Its IUPAC name is N-[4-(4-cyclopropyl-2-methylsulfanylanilino)-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-methylsulfanylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide
• PubChem CID: 166647477
• Molecular Formula: C21H22FN5O2S
• Molecular Weight: 427.51 g/mol
• Exact Mass: 427.15
• IUPAC Name: N-[4-(4-cyclopropyl-2-methylsulfanylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide
• SMILES: CSc1cc(C2CC2)ccc1Nc1cc(NC(=O)C2CC2F)nc2[nH]n(C)c(=O)c12
• InChI: InChI=1S/C21H22FN5O2S/c1-27-21(29)18-15(23-14-6-5-11(10-3-4-10)7-16(14)30-2)9-17(24-19(18)26-27)25-20(28)12-8-13(12)22/h5-7,9-10,12-13H,3-4,8H2,1-2H3,(H3,23,24,25,26,28)
• InChIKey: XGLXUDVPIGWDKD-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 91.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.51
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-methylsulfanylanilino)-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-methylsulfanylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide (CID 166647477) is N-[4-(4-cyclopropyl-2-methylsulfanylanilino)-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-methylsulfanylanilino)-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-methylsulfanylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide is CSc1cc(C2CC2)ccc1Nc1cc(NC(=O)C2CC2F)nc2[nH]n(C)c(=O)c12.

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

The InChIKey is XGLXUDVPIGWDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2S/c1-27-21(29)18-15(23-14-6-5-11(10-3-4-10)7-16(14)30-2)9-17(24-19(18)26-27)25-20(28)12-8-13(12)22/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-methylsulfanylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide?

N-[4-(4-cyclopropyl-2-methylsulfanylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 427.51 g/mol, XLogP of 3.90, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-cyclopropyl-2-methylsulfanylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 166647477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).