2-methyl-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine

C18H23F3N6S — CID 111689530

IUPAC2-methyl-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
SMILESC/N=C(\NCCc1nc(C(F)(F)F)cs1)NCc1ccnc(N2CCCC2)c1
InChIInChI=1S/C18H23F3N6S/c1-22-17(24-7-5-16-26-14(12-28-16)18(19,20)21)25-11-13-4-6-23-15(10-13)27-8-2-3-9-27/h4,6,10,12H,2-3,5,7-9,11H2,1H3,(H2,22,24,25)
InChIKeyDEHXDMZHGYNYQC-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.06
Rot. Bonds6

About 2-methyl-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine

2-methyl-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine (PubChem CID 111689530) has the molecular formula C18H23F3N6S and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-methyl-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
PubChem CID111689530
Molecular FormulaC18H23F3N6S
Molecular Weight412.49 g/mol
Exact Mass412.17
IUPAC Name2-methyl-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
SMILESC/N=C(\NCCc1nc(C(F)(F)F)cs1)NCc1ccnc(N2CCCC2)c1
InChIInChI=1S/C18H23F3N6S/c1-22-17(24-7-5-16-26-14(12-28-16)18(19,20)21)25-11-13-4-6-23-15(10-13)27-8-2-3-9-27/h4,6,10,12H,2-3,5,7-9,11H2,1H3,(H2,22,24,25)
InChIKeyDEHXDMZHGYNYQC-UHFFFAOYSA-N
XLogP3.06
TPSA65.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.06
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

2-methyl-1-[(2-piperidin-1-yl-4-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111687522
2-methyl-1-[(2-piperidin-1-yl-4-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111296006
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471543
2-methyl-1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689319
2-methyl-1-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111616750
2-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689310
2-methyl-1-(2-phenylethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111134998
2-methyl-1-[(3-methylphenyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688223
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111170079
2-methyl-1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689890
2-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111687674
2-methyl-1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689540

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The IUPAC name of 2-methyl-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine (CID 111689530) is 2-methyl-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The canonical SMILES for 2-methyl-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine is C/N=C(\NCCc1nc(C(F)(F)F)cs1)NCc1ccnc(N2CCCC2)c1.
What is the InChIKey of 2-methyl-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The InChIKey is DEHXDMZHGYNYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N6S/c1-22-17(24-7-5-16-26-14(12-28-16)18(19,20)21)25-11-13-4-6-23-15(10-13)27-8-2-3-9-27/h4,6,10,12H,2-3,5,7-9,11H2,1H3,(H2,22,24,25).
What are the key properties of 2-methyl-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
2-methyl-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine has a molecular weight of 412.49 g/mol, XLogP of 3.06, 6 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-4-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine is sourced from PubChem (CID 111689530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).