1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide

C20H29F2IN6 — CID 111920390

About 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide

1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide (PubChem CID 111920390) has the molecular formula C20H29F2IN6 and a molecular weight of 518.39 g/mol. Its IUPAC name is 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111920390
• Molecular Formula: C20H29F2IN6
• Molecular Weight: 518.39 g/mol
• Exact Mass: 518.15
• IUPAC Name: 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCc1cnn(C)c1)NC1CCN(c2ccc(F)cc2F)C1.I
• InChI: InChI=1S/C20H28F2N6.HI/c1-3-23-20(24-9-4-5-15-12-25-27(2)13-15)26-17-8-10-28(14-17)19-7-6-16(21)11-18(19)22;/h6-7,11-13,17H,3-5,8-10,14H2,1-2H3,(H2,23,24,26);1H
• InChIKey: BHYPCTXTGCCJLP-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 57.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.39
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide (CID 111920390) is 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCc1cnn(C)c1)NC1CCN(c2ccc(F)cc2F)C1.I.

What is the InChIKey of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?

The InChIKey is BHYPCTXTGCCJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F2N6.HI/c1-3-23-20(24-9-4-5-15-12-25-27(2)13-15)26-17-8-10-28(14-17)19-7-6-16(21)11-18(19)22;/h6-7,11-13,17H,3-5,8-10,14H2,1-2H3,(H2,23,24,26);1H.

What are the key properties of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?

1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide has a molecular weight of 518.39 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111920390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).