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

C20H21F3N6O4S — CID 134438646

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

N-[2-methyl-4-[2-[methyl(methylsulfonyl)amino]-4-(trifluoromethyl)anilino]-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide (PubChem CID 134438646) has the molecular formula C20H21F3N6O4S and a molecular weight of 498.49 g/mol. Its IUPAC name is N-[2-methyl-4-[2-[methyl(methylsulfonyl)amino]-4-(trifluoromethyl)anilino]-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[2-methyl-4-[2-[methyl(methylsulfonyl)amino]-4-(trifluoromethyl)anilino]-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide
• PubChem CID: 134438646
• Molecular Formula: C20H21F3N6O4S
• Molecular Weight: 498.49 g/mol
• Exact Mass: 498.13
• IUPAC Name: N-[2-methyl-4-[2-[methyl(methylsulfonyl)amino]-4-(trifluoromethyl)anilino]-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide
• SMILES: CN(c1cc(C(F)(F)F)ccc1Nc1cc(NC(=O)C2CC2)nc2[nH]n(C)c(=O)c12)S(C)(=O)=O
• InChI: InChI=1S/C20H21F3N6O4S/c1-28-19(31)16-13(9-15(25-17(16)27-28)26-18(30)10-4-5-10)24-12-7-6-11(20(21,22)23)8-14(12)29(2)34(3,32)33/h6-10H,4-5H2,1-3H3,(H3,24,25,26,27,30)
• InChIKey: BJJWYQQHXYZEAC-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 129.19 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	498.49
LogP ≤ 5	2.77
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-[2-methyl-4-[2-[methyl(methylsulfonyl)amino]-4-(trifluoromethyl)anilino]-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide?

The IUPAC name of N-[2-methyl-4-[2-[methyl(methylsulfonyl)amino]-4-(trifluoromethyl)anilino]-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide (CID 134438646) is N-[2-methyl-4-[2-[methyl(methylsulfonyl)amino]-4-(trifluoromethyl)anilino]-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide.

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

The canonical SMILES for N-[2-methyl-4-[2-[methyl(methylsulfonyl)amino]-4-(trifluoromethyl)anilino]-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide is CN(c1cc(C(F)(F)F)ccc1Nc1cc(NC(=O)C2CC2)nc2[nH]n(C)c(=O)c12)S(C)(=O)=O.

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

The InChIKey is BJJWYQQHXYZEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O4S/c1-28-19(31)16-13(9-15(25-17(16)27-28)26-18(30)10-4-5-10)24-12-7-6-11(20(21,22)23)8-14(12)29(2)34(3,32)33/h6-10H,4-5H2,1-3H3,(H3,24,25,26,27,30).

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

N-[2-methyl-4-[2-[methyl(methylsulfonyl)amino]-4-(trifluoromethyl)anilino]-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide has a molecular weight of 498.49 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methyl-4-[2-[methyl(methylsulfonyl)amino]-4-(trifluoromethyl)anilino]-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide is sourced from PubChem (CID 134438646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).