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

C21H25F3N8O2 — CID 171902462

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

1-methyl-1-[1-[3-(methylamino)-1H-pyrazolo[5,4-b]pyridin-5-yl]piperidin-4-yl]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 171902462) has the molecular formula C21H25F3N8O2 and a molecular weight of 478.48 g/mol. Its IUPAC name is 1-methyl-1-[1-[3-(methylamino)-1H-pyrazolo[5,4-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-[3-(methylamino)-1H-pyrazolo[5,4-b]pyridin-5-yl]piperidin-4-yl]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea
• PubChem CID: 171902462
• Molecular Formula: C21H25F3N8O2
• Molecular Weight: 478.48 g/mol
• Exact Mass: 478.21
• IUPAC Name: 1-methyl-1-[1-[3-(methylamino)-1H-pyrazolo[5,4-b]pyridin-5-yl]piperidin-4-yl]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea
• SMILES: CNc1n[nH]c2ncc(N3CCC(N(C)C(=O)Nc4cc(C(F)(F)F)cn(C)c4=O)CC3)cc12
• InChI: InChI=1S/C21H25F3N8O2/c1-25-17-15-9-14(10-26-18(15)29-28-17)32-6-4-13(5-7-32)31(3)20(34)27-16-8-12(21(22,23)24)11-30(2)19(16)33/h8-11,13H,4-7H2,1-3H3,(H,27,34)(H2,25,26,28,29)
• InChIKey: CWSAGMUJCVTCOX-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 111.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.48
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[1-[3-(methylamino)-1H-pyrazolo[5,4-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-[3-(methylamino)-1H-pyrazolo[5,4-b]pyridin-5-yl]piperidin-4-yl]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea (CID 171902462) is 1-methyl-1-[1-[3-(methylamino)-1H-pyrazolo[5,4-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-[3-(methylamino)-1H-pyrazolo[5,4-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-[3-(methylamino)-1H-pyrazolo[5,4-b]pyridin-5-yl]piperidin-4-yl]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea is CNc1n[nH]c2ncc(N3CCC(N(C)C(=O)Nc4cc(C(F)(F)F)cn(C)c4=O)CC3)cc12.

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

The InChIKey is CWSAGMUJCVTCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N8O2/c1-25-17-15-9-14(10-26-18(15)29-28-17)32-6-4-13(5-7-32)31(3)20(34)27-16-8-12(21(22,23)24)11-30(2)19(16)33/h8-11,13H,4-7H2,1-3H3,(H,27,34)(H2,25,26,28,29).

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

1-methyl-1-[1-[3-(methylamino)-1H-pyrazolo[5,4-b]pyridin-5-yl]piperidin-4-yl]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 478.48 g/mol, XLogP of 2.85, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-1-[1-[3-(methylamino)-1H-pyrazolo[5,4-b]pyridin-5-yl]piperidin-4-yl]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 171902462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).