1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine

C22H24F2N6 — CID 111920559

IUPAC1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccccc1-n1ccnc1)NC1CCN(c2ccc(F)cc2F)C1
InChIInChI=1S/C22H24F2N6/c1-25-22(27-13-16-4-2-3-5-20(16)30-11-9-26-15-30)28-18-8-10-29(14-18)21-7-6-17(23)12-19(21)24/h2-7,9,11-12,15,18H,8,10,13-14H2,1H3,(H2,25,27,28)
InChIKeyBSGIJSYIUIODFV-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.09
Rot. Bonds5

About 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine

1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine (PubChem CID 111920559) has the molecular formula C22H24F2N6 and a molecular weight of 410.47 g/mol. Its IUPAC name is 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine
PubChem CID111920559
Molecular FormulaC22H24F2N6
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccccc1-n1ccnc1)NC1CCN(c2ccc(F)cc2F)C1
InChIInChI=1S/C22H24F2N6/c1-25-22(27-13-16-4-2-3-5-20(16)30-11-9-26-15-30)28-18-8-10-29(14-18)21-7-6-17(23)12-19(21)24/h2-7,9,11-12,15,18H,8,10,13-14H2,1H3,(H2,25,27,28)
InChIKeyBSGIJSYIUIODFV-UHFFFAOYSA-N
XLogP3.09
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine
CID 111921599
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111920866
1-cyclohexyl-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110959252
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111920965
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 111921194
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111921012
1-[2-(diethylamino)ethyl]-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine
CID 111921217
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111995211
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111920760
1-[2-(4-fluorophenyl)ethyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine
CID 111230379
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111921094
1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
CID 111256995

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine (CID 111920559) is 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine is C/N=C(\NCc1ccccc1-n1ccnc1)NC1CCN(c2ccc(F)cc2F)C1.
What is the InChIKey of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine?
The InChIKey is BSGIJSYIUIODFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N6/c1-25-22(27-13-16-4-2-3-5-20(16)30-11-9-26-15-30)28-18-8-10-29(14-18)21-7-6-17(23)12-19(21)24/h2-7,9,11-12,15,18H,8,10,13-14H2,1H3,(H2,25,27,28).
What are the key properties of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine?
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine has a molecular weight of 410.47 g/mol, XLogP of 3.09, 5 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-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111920559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).