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

C22H26FN5OS — CID 110058694

IUPAC1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine
SMILESFc1cccnc1N1CCC(N/C(=N/CCc2cccs2)NCCc2ccco2)C1
InChIInChI=1S/C22H26FN5OS/c23-20-6-1-10-24-21(20)28-13-9-17(16-28)27-22(25-11-7-18-4-2-14-29-18)26-12-8-19-5-3-15-30-19/h1-6,10,14-15,17H,7-9,11-13,16H2,(H2,25,26,27)
InChIKeyFANQWYKWGZBMAC-UHFFFAOYSA-N
MW427.55 g/mol
LogP3.47
Rot. Bonds8

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

1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine (PubChem CID 110058694) has the molecular formula C22H26FN5OS and a molecular weight of 427.55 g/mol. Its IUPAC name is 1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine
PubChem CID110058694
Molecular FormulaC22H26FN5OS
Molecular Weight427.55 g/mol
Exact Mass427.18
IUPAC Name1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine
SMILESFc1cccnc1N1CCC(N/C(=N/CCc2cccs2)NCCc2ccco2)C1
InChIInChI=1S/C22H26FN5OS/c23-20-6-1-10-24-21(20)28-13-9-17(16-28)27-22(25-11-7-18-4-2-14-29-18)26-12-8-19-5-3-15-30-19/h1-6,10,14-15,17H,7-9,11-13,16H2,(H2,25,26,27)
InChIKeyFANQWYKWGZBMAC-UHFFFAOYSA-N
XLogP3.47
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.47
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

5-(furan-2-yl)-N-methyl-3-(thiophen-2-yl)-3H-pyrido[2,3-e][1,4]diazepin-2-amine
CID 135423770
N-(furan-2-ylmethyl)-6-thiophen-2-ylpyrazin-2-amine
CID 172434154
7-fluoro-5-(furan-2-yl)-N-methyl-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine
CID 135414404
7-fluoro-5-(furan-2-yl)-N-methyl-3-thiophen-2-yl-2,3-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-amine
CID 136352043
1-[1-(3-Fluoro-2-pyridinyl)pyrrolidin-3-yl]-2-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 109638523
1-[1-(3-Fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 109640335
1-[1-(3-Fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 109640363
1-Ethyl-3-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 109640783
1-[2-(Dimethylamino)-2-(furan-2-yl)ethyl]-3-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-2-methylguanidine
CID 109640897
1-Ethyl-3-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
CID 109640903
1-[2-(Diethylamino)-2-(furan-2-yl)ethyl]-3-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-2-methylguanidine
CID 109641797
2-[2-(Dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]guanidine
CID 109641953

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-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine (CID 110058694) is 1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine is Fc1cccnc1N1CCC(N/C(=N/CCc2cccs2)NCCc2ccco2)C1.
What is the InChIKey of 1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is FANQWYKWGZBMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5OS/c23-20-6-1-10-24-21(20)28-13-9-17(16-28)27-22(25-11-7-18-4-2-14-29-18)26-12-8-19-5-3-15-30-19/h1-6,10,14-15,17H,7-9,11-13,16H2,(H2,25,26,27).
What are the key properties of 1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine?
1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 427.55 g/mol, XLogP of 3.47, 8 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-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 110058694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).