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

C21H24F3N7O2 — CID 170788678

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

1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[(3S,4R)-3-methyl-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]urea (PubChem CID 170788678) has the molecular formula C21H24F3N7O2 and a molecular weight of 463.46 g/mol. Its IUPAC name is 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[(3S,4R)-3-methyl-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]urea.

Molecular Properties

• Compound Name: 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[(3S,4R)-3-methyl-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]urea
• PubChem CID: 170788678
• Molecular Formula: C21H24F3N7O2
• Molecular Weight: 463.46 g/mol
• Exact Mass: 463.19
• IUPAC Name: 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[(3S,4R)-3-methyl-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]urea
• SMILES: C[C@H]1CN(c2cnc3[nH]ncc3c2)CC[C@H]1N(C)C(=O)Nc1cc(C(F)(F)F)cn(C)c1=O
• InChI: InChI=1S/C21H24F3N7O2/c1-12-10-31(15-6-13-8-26-28-18(13)25-9-15)5-4-17(12)30(3)20(33)27-16-7-14(21(22,23)24)11-29(2)19(16)32/h6-9,11-12,17H,4-5,10H2,1-3H3,(H,27,33)(H,25,26,28)/t12-,17+/m0/s1
• InChIKey: NBJMWCPAISHRSJ-YVEFUNNKSA-N
• XLogP: 3.05
• TPSA: 99.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.46
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[(3S,4R)-3-methyl-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]urea (CID 170788678) is 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[(3S,4R)-3-methyl-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]urea.

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

The canonical SMILES for 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[(3S,4R)-3-methyl-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]urea is C[C@H]1CN(c2cnc3[nH]ncc3c2)CC[C@H]1N(C)C(=O)Nc1cc(C(F)(F)F)cn(C)c1=O.

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

The InChIKey is NBJMWCPAISHRSJ-YVEFUNNKSA-N. The full InChI is InChI=1S/C21H24F3N7O2/c1-12-10-31(15-6-13-8-26-28-18(13)25-9-15)5-4-17(12)30(3)20(33)27-16-7-14(21(22,23)24)11-29(2)19(16)32/h6-9,11-12,17H,4-5,10H2,1-3H3,(H,27,33)(H,25,26,28)/t12-,17+/m0/s1.

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

1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[(3S,4R)-3-methyl-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]urea has a molecular weight of 463.46 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[(3S,4R)-3-methyl-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]urea is sourced from PubChem (CID 170788678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).