methyl 5-[[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide

C23H29F2IN4O3 — CID 111920800

About methyl 5-[[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide

methyl 5-[[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide (PubChem CID 111920800) has the molecular formula C23H29F2IN4O3 and a molecular weight of 574.41 g/mol. Its IUPAC name is methyl 5-[[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide.

Molecular Properties

• Compound Name: methyl 5-[[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
• PubChem CID: 111920800
• Molecular Formula: C23H29F2IN4O3
• Molecular Weight: 574.41 g/mol
• Exact Mass: 574.13
• IUPAC Name: methyl 5-[[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(OC)c(C(=O)OC)c1)NC1CCN(c2ccc(F)cc2F)C1.I
• InChI: InChI=1S/C23H28F2N4O3.HI/c1-4-26-23(27-13-15-5-8-21(31-2)18(11-15)22(30)32-3)28-17-9-10-29(14-17)20-7-6-16(24)12-19(20)25;/h5-8,11-12,17H,4,9-10,13-14H2,1-3H3,(H2,26,27,28);1H
• InChIKey: QTPIDURNQZCLKE-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 75.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.41
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide?

The IUPAC name of methyl 5-[[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide (CID 111920800) is methyl 5-[[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide.

What is the SMILES notation for methyl 5-[[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide?

The canonical SMILES for methyl 5-[[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(C(=O)OC)c1)NC1CCN(c2ccc(F)cc2F)C1.I.

What is the InChIKey of methyl 5-[[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide?

The InChIKey is QTPIDURNQZCLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N4O3.HI/c1-4-26-23(27-13-15-5-8-21(31-2)18(11-15)22(30)32-3)28-17-9-10-29(14-17)20-7-6-16(24)12-19(20)25;/h5-8,11-12,17H,4,9-10,13-14H2,1-3H3,(H2,26,27,28);1H.

What are the key properties of methyl 5-[[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide?

methyl 5-[[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide has a molecular weight of 574.41 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide is sourced from PubChem (CID 111920800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).