1-methyl-1-[1-(2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea

C21H24F3N7O3 — CID 170788569

About 1-methyl-1-[1-(2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea

1-methyl-1-[1-(2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 170788569) has the molecular formula C21H24F3N7O3 and a molecular weight of 479.46 g/mol. Its IUPAC name is 1-methyl-1-[1-(2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-methyl-1-[1-(2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea
• PubChem CID: 170788569
• Molecular Formula: C21H24F3N7O3
• Molecular Weight: 479.46 g/mol
• Exact Mass: 479.19
• IUPAC Name: 1-methyl-1-[1-(2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea
• SMILES: CN(C(=O)Nc1cc(C(F)(F)F)cn(C)c1=O)C1CCN(c2cnc3[nH]n(C)c(=O)c3c2)CC1
• InChI: InChI=1S/C21H24F3N7O3/c1-28-11-12(21(22,23)24)8-16(19(28)33)26-20(34)29(2)13-4-6-31(7-5-13)14-9-15-17(25-10-14)27-30(3)18(15)32/h8-11,13H,4-7H2,1-3H3,(H,25,27)(H,26,34)
• InChIKey: LNXBMSJWHWMJSH-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 108.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.46
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	2
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 1-methyl-1-[1-(2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?

The IUPAC name of 1-methyl-1-[1-(2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea (CID 170788569) is 1-methyl-1-[1-(2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea.

What is the SMILES notation for 1-methyl-1-[1-(2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?

The canonical SMILES for 1-methyl-1-[1-(2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea is CN(C(=O)Nc1cc(C(F)(F)F)cn(C)c1=O)C1CCN(c2cnc3[nH]n(C)c(=O)c3c2)CC1.

What is the InChIKey of 1-methyl-1-[1-(2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?

The InChIKey is LNXBMSJWHWMJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N7O3/c1-28-11-12(21(22,23)24)8-16(19(28)33)26-20(34)29(2)13-4-6-31(7-5-13)14-9-15-17(25-10-14)27-30(3)18(15)32/h8-11,13H,4-7H2,1-3H3,(H,25,27)(H,26,34).

What are the key properties of 1-methyl-1-[1-(2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?

1-methyl-1-[1-(2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 479.46 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-1-[1-(2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 170788569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).