methyl N'-[5-(2,5-dimethylpyrazol-3-yl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-3-methyl-4-pyridinyl]-N-methylidenecarbamimidate

C23H25FN6O2 — CID 167151922

About methyl N'-[5-(2,5-dimethylpyrazol-3-yl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-3-methyl-4-pyridinyl]-N-methylidenecarbamimidate

methyl N'-[5-(2,5-dimethylpyrazol-3-yl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-3-methyl-4-pyridinyl]-N-methylidenecarbamimidate (PubChem CID 167151922) has the molecular formula C23H25FN6O2 and a molecular weight of 436.49 g/mol. Its IUPAC name is methyl N'-[5-(2,5-dimethylpyrazol-3-yl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-3-methyl-4-pyridinyl]-N-methylidenecarbamimidate.

Molecular Properties

• Compound Name: methyl N'-[5-(2,5-dimethylpyrazol-3-yl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-3-methyl-4-pyridinyl]-N-methylidenecarbamimidate
• PubChem CID: 167151922
• Molecular Formula: C23H25FN6O2
• Molecular Weight: 436.49 g/mol
• Exact Mass: 436.20
• IUPAC Name: methyl N'-[5-(2,5-dimethylpyrazol-3-yl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-3-methyl-4-pyridinyl]-N-methylidenecarbamimidate
• SMILES: C=N/C(=N/c1c(-c2cc(C)nn2C)cnc(NCc2c(F)ccc3c2CCO3)c1C)OC
• InChI: InChI=1S/C23H25FN6O2/c1-13-10-19(30(4)29-13)17-12-27-22(14(2)21(17)28-23(25-3)31-5)26-11-16-15-8-9-32-20(15)7-6-18(16)24/h6-7,10,12H,3,8-9,11H2,1-2,4-5H3,(H,26,27)/b28-23-
• InChIKey: UDDJXYQKGLGYEO-NFFVHWSESA-N
• XLogP: 4.12
• TPSA: 85.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.49
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N'-[5-(2,5-dimethylpyrazol-3-yl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-3-methyl-4-pyridinyl]-N-methylidenecarbamimidate?

The IUPAC name of methyl N'-[5-(2,5-dimethylpyrazol-3-yl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-3-methyl-4-pyridinyl]-N-methylidenecarbamimidate (CID 167151922) is methyl N'-[5-(2,5-dimethylpyrazol-3-yl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-3-methyl-4-pyridinyl]-N-methylidenecarbamimidate.

What is the SMILES notation for methyl N'-[5-(2,5-dimethylpyrazol-3-yl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-3-methyl-4-pyridinyl]-N-methylidenecarbamimidate?

The canonical SMILES for methyl N'-[5-(2,5-dimethylpyrazol-3-yl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-3-methyl-4-pyridinyl]-N-methylidenecarbamimidate is C=N/C(=N/c1c(-c2cc(C)nn2C)cnc(NCc2c(F)ccc3c2CCO3)c1C)OC.

What is the InChIKey of methyl N'-[5-(2,5-dimethylpyrazol-3-yl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-3-methyl-4-pyridinyl]-N-methylidenecarbamimidate?

The InChIKey is UDDJXYQKGLGYEO-NFFVHWSESA-N. The full InChI is InChI=1S/C23H25FN6O2/c1-13-10-19(30(4)29-13)17-12-27-22(14(2)21(17)28-23(25-3)31-5)26-11-16-15-8-9-32-20(15)7-6-18(16)24/h6-7,10,12H,3,8-9,11H2,1-2,4-5H3,(H,26,27)/b28-23-.

What are the key properties of methyl N'-[5-(2,5-dimethylpyrazol-3-yl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-3-methyl-4-pyridinyl]-N-methylidenecarbamimidate?

methyl N'-[5-(2,5-dimethylpyrazol-3-yl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-3-methyl-4-pyridinyl]-N-methylidenecarbamimidate has a molecular weight of 436.49 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N'-[5-(2,5-dimethylpyrazol-3-yl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-3-methyl-4-pyridinyl]-N-methylidenecarbamimidate is sourced from PubChem (CID 167151922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).