N-tert-butyl-3-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide

C24H32F2IN5O — CID 111920582

About N-tert-butyl-3-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide

N-tert-butyl-3-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111920582) has the molecular formula C24H32F2IN5O and a molecular weight of 571.45 g/mol. Its IUPAC name is N-tert-butyl-3-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

• Compound Name: N-tert-butyl-3-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
• PubChem CID: 111920582
• Molecular Formula: C24H32F2IN5O
• Molecular Weight: 571.45 g/mol
• Exact Mass: 571.16
• IUPAC Name: N-tert-butyl-3-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
• SMILES: C/N=C(\NCc1cccc(C(=O)NC(C)(C)C)c1)NC1CCN(c2ccc(F)cc2F)C1.I
• InChI: InChI=1S/C24H31F2N5O.HI/c1-24(2,3)30-22(32)17-7-5-6-16(12-17)14-28-23(27-4)29-19-10-11-31(15-19)21-9-8-18(25)13-20(21)26;/h5-9,12-13,19H,10-11,14-15H2,1-4H3,(H,30,32)(H2,27,28,29);1H
• InChIKey: HTVUTQJVBQKNKZ-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 68.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.45
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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 N-tert-butyl-3-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?

The IUPAC name of N-tert-butyl-3-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111920582) is N-tert-butyl-3-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.

What is the SMILES notation for N-tert-butyl-3-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?

The canonical SMILES for N-tert-butyl-3-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is C/N=C(\NCc1cccc(C(=O)NC(C)(C)C)c1)NC1CCN(c2ccc(F)cc2F)C1.I.

What is the InChIKey of N-tert-butyl-3-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?

The InChIKey is HTVUTQJVBQKNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F2N5O.HI/c1-24(2,3)30-22(32)17-7-5-6-16(12-17)14-28-23(27-4)29-19-10-11-31(15-19)21-9-8-18(25)13-20(21)26;/h5-9,12-13,19H,10-11,14-15H2,1-4H3,(H,30,32)(H2,27,28,29);1H.

What are the key properties of N-tert-butyl-3-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?

N-tert-butyl-3-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 571.45 g/mol, XLogP of 4.05, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-3-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111920582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).