1-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide

C19H30F3IN6 — CID 111915602

About 1-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide

1-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (PubChem CID 111915602) has the molecular formula C19H30F3IN6 and a molecular weight of 526.39 g/mol. Its IUPAC name is 1-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
• PubChem CID: 111915602
• Molecular Formula: C19H30F3IN6
• Molecular Weight: 526.39 g/mol
• Exact Mass: 526.15
• IUPAC Name: 1-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(N2CCCC2)nc1)NC1CCN(CC(F)(F)F)C1.I
• InChI: InChI=1S/C19H29F3N6.HI/c1-2-23-18(26-16-7-10-27(13-16)14-19(20,21)22)25-12-15-5-6-17(24-11-15)28-8-3-4-9-28;/h5-6,11,16H,2-4,7-10,12-14H2,1H3,(H2,23,25,26);1H
• InChIKey: GTYVHLDZNGCGTA-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 55.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.39
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 1-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (CID 111915602) is 1-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCCC2)nc1)NC1CCN(CC(F)(F)F)C1.I.

What is the InChIKey of 1-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?

The InChIKey is GTYVHLDZNGCGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N6.HI/c1-2-23-18(26-16-7-10-27(13-16)14-19(20,21)22)25-12-15-5-6-17(24-11-15)28-8-3-4-9-28;/h5-6,11,16H,2-4,7-10,12-14H2,1H3,(H2,23,25,26);1H.

What are the key properties of 1-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?

1-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide has a molecular weight of 526.39 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 111915602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).