2-methyl-1-(2-pyridin-3-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide

C15H23F3IN5 — CID 111915192

IUPAC2-methyl-1-(2-pyridin-3-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1cccnc1)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C15H22F3N5.HI/c1-19-14(21-7-4-12-3-2-6-20-9-12)22-13-5-8-23(10-13)11-15(16,17)18;/h2-3,6,9,13H,4-5,7-8,10-11H2,1H3,(H2,19,21,22);1H
InChIKeyLGXUMGKFVACZQZ-UHFFFAOYSA-N
MW457.28 g/mol
LogP2.04
Rot. Bonds5

About 2-methyl-1-(2-pyridin-3-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide

2-methyl-1-(2-pyridin-3-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (PubChem CID 111915192) has the molecular formula C15H23F3IN5 and a molecular weight of 457.28 g/mol. Its IUPAC name is 2-methyl-1-(2-pyridin-3-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-pyridin-3-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
PubChem CID111915192
Molecular FormulaC15H23F3IN5
Molecular Weight457.28 g/mol
Exact Mass457.10
IUPAC Name2-methyl-1-(2-pyridin-3-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1cccnc1)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C15H22F3N5.HI/c1-19-14(21-7-4-12-3-2-6-20-9-12)22-13-5-8-23(10-13)11-15(16,17)18;/h2-3,6,9,13H,4-5,7-8,10-11H2,1H3,(H2,19,21,22);1H
InChIKeyLGXUMGKFVACZQZ-UHFFFAOYSA-N
XLogP2.04
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.28
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111196874
1-cyclohexyl-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 110959230
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111246142
2-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915012
1-[2-[benzyl(methyl)amino]ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915868
N-benzyl-3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111916094
1-[2-(2,4-dimethylphenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111914845
1-[2-(2-ethoxyphenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111914192
2-methyl-1-(pyridin-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 110968547
1-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111914533
1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111578030
N-benzyl-N-methyl-3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111915252

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-pyridin-3-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-pyridin-3-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (CID 111915192) is 2-methyl-1-(2-pyridin-3-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-pyridin-3-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-pyridin-3-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is C/N=C(\NCCc1cccnc1)NC1CCN(CC(F)(F)F)C1.I.
What is the InChIKey of 2-methyl-1-(2-pyridin-3-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The InChIKey is LGXUMGKFVACZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N5.HI/c1-19-14(21-7-4-12-3-2-6-20-9-12)22-13-5-8-23(10-13)11-15(16,17)18;/h2-3,6,9,13H,4-5,7-8,10-11H2,1H3,(H2,19,21,22);1H.
What are the key properties of 2-methyl-1-(2-pyridin-3-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
2-methyl-1-(2-pyridin-3-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide has a molecular weight of 457.28 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-pyridin-3-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 111915192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).