1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine

C21H30F2N6O — CID 111921473

IUPAC1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1c(C)nn(C)c1C)NC1CCN(c2ccccc2OC(F)F)C1
InChIInChI=1S/C21H30F2N6O/c1-14-17(15(2)28(4)27-14)9-11-25-21(24-3)26-16-10-12-29(13-16)18-7-5-6-8-19(18)30-20(22)23/h5-8,16,20H,9-13H2,1-4H3,(H2,24,25,26)
InChIKeyLSHQWNKGIDRCLX-UHFFFAOYSA-N
MW420.51 g/mol
LogP2.62
Rot. Bonds7

About 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine

1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine (PubChem CID 111921473) has the molecular formula C21H30F2N6O and a molecular weight of 420.51 g/mol. Its IUPAC name is 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
PubChem CID111921473
Molecular FormulaC21H30F2N6O
Molecular Weight420.51 g/mol
Exact Mass420.24
IUPAC Name1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1c(C)nn(C)c1C)NC1CCN(c2ccccc2OC(F)F)C1
InChIInChI=1S/C21H30F2N6O/c1-14-17(15(2)28(4)27-14)9-11-25-21(24-3)26-16-10-12-29(13-16)18-7-5-6-8-19(18)30-20(22)23/h5-8,16,20H,9-13H2,1-4H3,(H2,24,25,26)
InChIKeyLSHQWNKGIDRCLX-UHFFFAOYSA-N
XLogP2.62
TPSA66.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.62
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'}

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Related Compounds

1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111921828
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111921491
N-[2-[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111921921
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methylguanidine;hydroiodide
CID 111921340
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111921724
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111921686
N-[2-[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111922035
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111922022
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111921738
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111922129
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methylguanidine;hydroiodide
CID 111921332
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine
CID 111921599

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine?
The IUPAC name of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine (CID 111921473) is 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine?
The canonical SMILES for 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine is C/N=C(\NCCc1c(C)nn(C)c1C)NC1CCN(c2ccccc2OC(F)F)C1.
What is the InChIKey of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine?
The InChIKey is LSHQWNKGIDRCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2N6O/c1-14-17(15(2)28(4)27-14)9-11-25-21(24-3)26-16-10-12-29(13-16)18-7-5-6-8-19(18)30-20(22)23/h5-8,16,20H,9-13H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine?
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine has a molecular weight of 420.51 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111921473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).