1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine

C23H27F2N7 — CID 111921247

IUPAC1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(Cn2cncn2)c1)NC1CCN(c2ccc(F)cc2F)C1
InChIInChI=1S/C23H27F2N7/c1-2-27-23(28-12-17-4-3-5-18(10-17)13-32-16-26-15-29-32)30-20-8-9-31(14-20)22-7-6-19(24)11-21(22)25/h3-7,10-11,15-16,20H,2,8-9,12-14H2,1H3,(H2,27,28,30)
InChIKeyJPECTFKJJQLQRS-UHFFFAOYSA-N
MW439.51 g/mol
LogP2.94
Rot. Bonds7

About 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine

1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111921247) has the molecular formula C23H27F2N7 and a molecular weight of 439.51 g/mol. Its IUPAC name is 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111921247
Molecular FormulaC23H27F2N7
Molecular Weight439.51 g/mol
Exact Mass439.23
IUPAC Name1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(Cn2cncn2)c1)NC1CCN(c2ccc(F)cc2F)C1
InChIInChI=1S/C23H27F2N7/c1-2-27-23(28-12-17-4-3-5-18(10-17)13-32-16-26-15-29-32)30-20-8-9-31(14-20)22-7-6-19(24)11-21(22)25/h3-7,10-11,15-16,20H,2,8-9,12-14H2,1H3,(H2,27,28,30)
InChIKeyJPECTFKJJQLQRS-UHFFFAOYSA-N
XLogP2.94
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 52.94
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-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111993944
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111920523
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111920529
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111921273
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-methylsulfonylethyl)guanidine
CID 111920797
1-[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(1,2-oxazol-3-ylmethyl)guanidine
CID 97223485
methyl 5-[[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111920800
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111920924
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111920390
N-ethyl-4-(2-fluorophenyl)-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111148945
N-cyclopropyl-2-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111921054
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111920670

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine (CID 111921247) is 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(Cn2cncn2)c1)NC1CCN(c2ccc(F)cc2F)C1.
What is the InChIKey of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is JPECTFKJJQLQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N7/c1-2-27-23(28-12-17-4-3-5-18(10-17)13-32-16-26-15-29-32)30-20-8-9-31(14-20)22-7-6-19(24)11-21(22)25/h3-7,10-11,15-16,20H,2,8-9,12-14H2,1H3,(H2,27,28,30).
What are the key properties of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine?
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 439.51 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111921247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).