N-(4-amino-1-iodophosphanylpyrazolo[4,5-c]pyridin-7-yl)-N'-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-N'-methyloxamide

C18H16F4IN6O2P — CID 169111778

About N-(4-amino-1-iodophosphanylpyrazolo[4,5-c]pyridin-7-yl)-N'-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-N'-methyloxamide

N-(4-amino-1-iodophosphanylpyrazolo[4,5-c]pyridin-7-yl)-N'-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-N'-methyloxamide (PubChem CID 169111778) has the molecular formula C18H16F4IN6O2P and a molecular weight of 582.24 g/mol. Its IUPAC name is N-(4-amino-1-iodophosphanylpyrazolo[4,5-c]pyridin-7-yl)-N'-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-N'-methyloxamide.

Molecular Properties

• Compound Name: N-(4-amino-1-iodophosphanylpyrazolo[4,5-c]pyridin-7-yl)-N'-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-N'-methyloxamide
• PubChem CID: 169111778
• Molecular Formula: C18H16F4IN6O2P
• Molecular Weight: 582.24 g/mol
• Exact Mass: 582.01
• IUPAC Name: N-(4-amino-1-iodophosphanylpyrazolo[4,5-c]pyridin-7-yl)-N'-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-N'-methyloxamide
• SMILES: CC(c1ccc(C(F)(F)F)cc1F)N(C)C(=O)C(=O)Nc1cnc(N)c2cnn(PI)c12
• InChI: InChI=1S/C18H16F4IN6O2P/c1-8(10-4-3-9(5-12(10)19)18(20,21)22)28(2)17(31)16(30)27-13-7-25-15(24)11-6-26-29(32-23)14(11)13/h3-8,32H,1-2H3,(H2,24,25)(H,27,30)
• InChIKey: FEORERJQVDFSKT-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 106.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.24
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-1-iodophosphanylpyrazolo[4,5-c]pyridin-7-yl)-N'-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-N'-methyloxamide?

The IUPAC name of N-(4-amino-1-iodophosphanylpyrazolo[4,5-c]pyridin-7-yl)-N'-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-N'-methyloxamide (CID 169111778) is N-(4-amino-1-iodophosphanylpyrazolo[4,5-c]pyridin-7-yl)-N'-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-N'-methyloxamide.

What is the SMILES notation for N-(4-amino-1-iodophosphanylpyrazolo[4,5-c]pyridin-7-yl)-N'-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-N'-methyloxamide?

The canonical SMILES for N-(4-amino-1-iodophosphanylpyrazolo[4,5-c]pyridin-7-yl)-N'-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-N'-methyloxamide is CC(c1ccc(C(F)(F)F)cc1F)N(C)C(=O)C(=O)Nc1cnc(N)c2cnn(PI)c12.

What is the InChIKey of N-(4-amino-1-iodophosphanylpyrazolo[4,5-c]pyridin-7-yl)-N'-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-N'-methyloxamide?

The InChIKey is FEORERJQVDFSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4IN6O2P/c1-8(10-4-3-9(5-12(10)19)18(20,21)22)28(2)17(31)16(30)27-13-7-25-15(24)11-6-26-29(32-23)14(11)13/h3-8,32H,1-2H3,(H2,24,25)(H,27,30).

What are the key properties of N-(4-amino-1-iodophosphanylpyrazolo[4,5-c]pyridin-7-yl)-N'-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-N'-methyloxamide?

N-(4-amino-1-iodophosphanylpyrazolo[4,5-c]pyridin-7-yl)-N'-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-N'-methyloxamide has a molecular weight of 582.24 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-amino-1-iodophosphanylpyrazolo[4,5-c]pyridin-7-yl)-N'-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-N'-methyloxamide is sourced from PubChem (CID 169111778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).