1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethyl]guanidine;hydroiodide

C22H29FIN5O2S — CID 109446050

IUPAC1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(F)ccc1CS(C)(=O)=O)NCCc1cn2cccc(C)c2n1.I
InChIInChI=1S/C22H28FN5O2S.HI/c1-4-24-22(25-10-9-20-14-28-11-5-6-16(2)21(28)27-20)26-13-18-12-19(23)8-7-17(18)15-31(3,29)30;/h5-8,11-12,14H,4,9-10,13,15H2,1-3H3,(H2,24,25,26);1H
InChIKeyYTCHXPFJSCBZIQ-UHFFFAOYSA-N
MW573.48 g/mol
LogP3.24
Rot. Bonds8

About 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethyl]guanidine;hydroiodide

1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 109446050) has the molecular formula C22H29FIN5O2S and a molecular weight of 573.48 g/mol. Its IUPAC name is 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethyl]guanidine;hydroiodide
PubChem CID109446050
Molecular FormulaC22H29FIN5O2S
Molecular Weight573.48 g/mol
Exact Mass573.11
IUPAC Name1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(F)ccc1CS(C)(=O)=O)NCCc1cn2cccc(C)c2n1.I
InChIInChI=1S/C22H28FN5O2S.HI/c1-4-24-22(25-10-9-20-14-28-11-5-6-16(2)21(28)27-20)26-13-18-12-19(23)8-7-17(18)15-31(3,29)30;/h5-8,11-12,14H,4,9-10,13,15H2,1-3H3,(H2,24,25,26);1H
InChIKeyYTCHXPFJSCBZIQ-UHFFFAOYSA-N
XLogP3.24
TPSA87.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.48
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethyl]guanidine
CID 111837347
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethyl]guanidine;hydroiodide
CID 111836314
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(2,4,6-trimethylphenyl)ethyl]guanidine;hydroiodide
CID 109446526
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(3-methylphenyl)ethyl]guanidine
CID 109445837
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine
CID 109446345
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 109445269
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 109445865
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 109445256
1-[2-(tert-butylamino)ethyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109444594
1-[2-(3-ethoxyphenyl)ethyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109446034
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 109446317
2-(3-ethoxypropyl)-1-ethyl-3-[2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethyl]guanidine;hydroiodide
CID 111836404

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethyl]guanidine;hydroiodide (CID 109446050) is 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(F)ccc1CS(C)(=O)=O)NCCc1cn2cccc(C)c2n1.I.
What is the InChIKey of 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethyl]guanidine;hydroiodide?
The InChIKey is YTCHXPFJSCBZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O2S.HI/c1-4-24-22(25-10-9-20-14-28-11-5-6-16(2)21(28)27-20)26-13-18-12-19(23)8-7-17(18)15-31(3,29)30;/h5-8,11-12,14H,4,9-10,13,15H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethyl]guanidine;hydroiodide?
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 573.48 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109446050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).