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

C20H22F3IN7O2P — CID 170788466

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

1-iodophosphanyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[3-methyl-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]urea (PubChem CID 170788466) has the molecular formula C20H22F3IN7O2P and a molecular weight of 607.32 g/mol. Its IUPAC name is 1-iodophosphanyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[3-methyl-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]urea.

Molecular Properties

• Compound Name: 1-iodophosphanyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[3-methyl-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]urea
• PubChem CID: 170788466
• Molecular Formula: C20H22F3IN7O2P
• Molecular Weight: 607.32 g/mol
• Exact Mass: 607.06
• IUPAC Name: 1-iodophosphanyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[3-methyl-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]urea
• SMILES: CC1CN(c2cnc3[nH]ncc3c2)CCC1N(PI)C(=O)Nc1cc(C(F)(F)F)cn(C)c1=O
• InChI: InChI=1S/C20H22F3IN7O2P/c1-11-9-30(14-5-12-7-26-28-17(12)25-8-14)4-3-16(11)31(34-24)19(33)27-15-6-13(20(21,22)23)10-29(2)18(15)32/h5-8,10-11,16,34H,3-4,9H2,1-2H3,(H,27,33)(H,25,26,28)
• InChIKey: DOBUYZCJXWOPDO-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 99.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.32
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-iodophosphanyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[3-methyl-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]urea (CID 170788466) is 1-iodophosphanyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[3-methyl-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]urea.

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

The canonical SMILES for 1-iodophosphanyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[3-methyl-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]urea is CC1CN(c2cnc3[nH]ncc3c2)CCC1N(PI)C(=O)Nc1cc(C(F)(F)F)cn(C)c1=O.

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

The InChIKey is DOBUYZCJXWOPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3IN7O2P/c1-11-9-30(14-5-12-7-26-28-17(12)25-8-14)4-3-16(11)31(34-24)19(33)27-15-6-13(20(21,22)23)10-29(2)18(15)32/h5-8,10-11,16,34H,3-4,9H2,1-2H3,(H,27,33)(H,25,26,28).

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

1-iodophosphanyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[3-methyl-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]urea has a molecular weight of 607.32 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-iodophosphanyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[3-methyl-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]urea is sourced from PubChem (CID 170788466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).