2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine

C20H26F3N5OS — CID 111011395

IUPAC2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
SMILESC/N=C(/NCc1ccnc(OCC(F)(F)F)c1)NCC(c1cccs1)N1CCCC1
InChIInChI=1S/C20H26F3N5OS/c1-24-19(26-12-15-6-7-25-18(11-15)29-14-20(21,22)23)27-13-16(17-5-4-10-30-17)28-8-2-3-9-28/h4-7,10-11,16H,2-3,8-9,12-14H2,1H3,(H2,24,26,27)
InChIKeyVSZJXXMKSVDROB-UHFFFAOYSA-N
MW441.52 g/mol
LogP3.59
Rot. Bonds8

About 2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine

2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine (PubChem CID 111011395) has the molecular formula C20H26F3N5OS and a molecular weight of 441.52 g/mol. Its IUPAC name is 2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
PubChem CID111011395
Molecular FormulaC20H26F3N5OS
Molecular Weight441.52 g/mol
Exact Mass441.18
IUPAC Name2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
SMILESC/N=C(/NCc1ccnc(OCC(F)(F)F)c1)NCC(c1cccs1)N1CCCC1
InChIInChI=1S/C20H26F3N5OS/c1-24-19(26-12-15-6-7-25-18(11-15)29-14-20(21,22)23)27-13-16(17-5-4-10-30-17)28-8-2-3-9-28/h4-7,10-11,16H,2-3,8-9,12-14H2,1H3,(H2,24,26,27)
InChIKeyVSZJXXMKSVDROB-UHFFFAOYSA-N
XLogP3.59
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 53.59
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-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111760051
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111303844
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
CID 111673802
1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111011804
2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-(quinolin-4-ylmethyl)guanidine
CID 111968237
2-methyl-1-[(3-methyl-2-pyridinyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111787821
1-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111011857
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111011516
2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617836
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111011479
2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111011486
1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111771608

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine (CID 111011395) is 2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine is C/N=C(/NCc1ccnc(OCC(F)(F)F)c1)NCC(c1cccs1)N1CCCC1.
What is the InChIKey of 2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine?
The InChIKey is VSZJXXMKSVDROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N5OS/c1-24-19(26-12-15-6-7-25-18(11-15)29-14-20(21,22)23)27-13-16(17-5-4-10-30-17)28-8-2-3-9-28/h4-7,10-11,16H,2-3,8-9,12-14H2,1H3,(H2,24,26,27).
What are the key properties of 2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine?
2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine has a molecular weight of 441.52 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111011395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).