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

C24H32F2IN5O — CID 111920484

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

N-[3-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide (PubChem CID 111920484) has the molecular formula C24H32F2IN5O and a molecular weight of 571.45 g/mol. Its IUPAC name is N-[3-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide.

Molecular Properties

• Compound Name: N-[3-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
• PubChem CID: 111920484
• Molecular Formula: C24H32F2IN5O
• Molecular Weight: 571.45 g/mol
• Exact Mass: 571.16
• IUPAC Name: N-[3-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
• SMILES: CCC(C)C(=O)Nc1cccc(CN/C(=N\C)NC2CCN(c3ccc(F)cc3F)C2)c1.I
• InChI: InChI=1S/C24H31F2N5O.HI/c1-4-16(2)23(32)29-19-7-5-6-17(12-19)14-28-24(27-3)30-20-10-11-31(15-20)22-9-8-18(25)13-21(22)26;/h5-9,12-13,16,20H,4,10-11,14-15H2,1-3H3,(H,29,32)(H2,27,28,30);1H
• InChIKey: XHGSUQGTYSLCCE-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 68.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.45
LogP ≤ 5	4.51
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-[3-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide?

The IUPAC name of N-[3-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide (CID 111920484) is N-[3-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide.

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

The canonical SMILES for N-[3-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide is CCC(C)C(=O)Nc1cccc(CN/C(=N\C)NC2CCN(c3ccc(F)cc3F)C2)c1.I.

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

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

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

N-[3-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide has a molecular weight of 571.45 g/mol, XLogP of 4.51, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide is sourced from PubChem (CID 111920484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).