1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine

C21H24FN5OS — CID 110058690

IUPAC1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
SMILESFc1cccnc1N1CCC(N/C(=N/Cc2cccs2)NCCc2ccco2)C1
InChIInChI=1S/C21H24FN5OS/c22-19-6-1-9-23-20(19)27-11-8-16(15-27)26-21(25-14-18-5-3-13-29-18)24-10-7-17-4-2-12-28-17/h1-6,9,12-13,16H,7-8,10-11,14-15H2,(H2,24,25,26)
InChIKeyHSQDBIRSFSFHNW-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.43
Rot. Bonds7

About 1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine

1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine (PubChem CID 110058690) has the molecular formula C21H24FN5OS and a molecular weight of 413.52 g/mol. Its IUPAC name is 1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
PubChem CID110058690
Molecular FormulaC21H24FN5OS
Molecular Weight413.52 g/mol
Exact Mass413.17
IUPAC Name1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
SMILESFc1cccnc1N1CCC(N/C(=N/Cc2cccs2)NCCc2ccco2)C1
InChIInChI=1S/C21H24FN5OS/c22-19-6-1-9-23-20(19)27-11-8-16(15-27)26-21(25-14-18-5-3-13-29-18)24-10-7-17-4-2-12-28-17/h1-6,9,12-13,16H,7-8,10-11,14-15H2,(H2,24,25,26)
InChIKeyHSQDBIRSFSFHNW-UHFFFAOYSA-N
XLogP3.43
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.43
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-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 110058693
1-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110059337
1-[2-(furan-2-yl)ethyl]-3-(1-pyridin-2-ylpyrrolidin-3-yl)-2-(thiophen-2-ylmethyl)guanidine
CID 110060938
1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine
CID 110058662
1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 110058659
2-[[[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110058669
1-[2-(furan-2-yl)ethyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-2-(thiophen-2-ylmethyl)guanidine
CID 110054448
1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110958702
1-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine
CID 110059312
1-butan-2-yl-3-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110058667
1-(1-cyclohexylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 110056472
1-[2-(furan-2-yl)ethyl]-3-[1-(2-hydroxycyclohexyl)piperidin-4-yl]-2-(thiophen-2-ylmethyl)guanidine
CID 110060310

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine (CID 110058690) is 1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine is Fc1cccnc1N1CCC(N/C(=N/Cc2cccs2)NCCc2ccco2)C1.
What is the InChIKey of 1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine?
The InChIKey is HSQDBIRSFSFHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5OS/c22-19-6-1-9-23-20(19)27-11-8-16(15-27)26-21(25-14-18-5-3-13-29-18)24-10-7-17-4-2-12-28-17/h1-6,9,12-13,16H,7-8,10-11,14-15H2,(H2,24,25,26).
What are the key properties of 1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine?
1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine has a molecular weight of 413.52 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 110058690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).