2-[2-[4-[[6-(5-methyl-2-pyridinyl)-3-pyridinyl]methoxy]phenyl]ethyl]guanidine;2,2,2-trifluoroacetic acid

C23H24F3N5O3 — CID 45268151

IUPAC2-[2-[4-[[6-(5-methyl-2-pyridinyl)-3-pyridinyl]methoxy]phenyl]ethyl]guanidine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(-c2ccc(COc3ccc(CCN=C(N)N)cc3)cn2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23N5O.C2HF3O2/c1-15-2-8-19(25-12-15)20-9-5-17(13-26-20)14-27-18-6-3-16(4-7-18)10-11-24-21(22)23;3-2(4,5)1(6)7/h2-9,12-13H,10-11,14H2,1H3,(H4,22,23,24);(H,6,7)
InChIKeyDSZCPZAPOXIWAM-UHFFFAOYSA-N
MW475.47 g/mol
LogP3.48
Rot. Bonds7

About 2-[2-[4-[[6-(5-methyl-2-pyridinyl)-3-pyridinyl]methoxy]phenyl]ethyl]guanidine;2,2,2-trifluoroacetic acid

2-[2-[4-[[6-(5-methyl-2-pyridinyl)-3-pyridinyl]methoxy]phenyl]ethyl]guanidine;2,2,2-trifluoroacetic acid (PubChem CID 45268151) has the molecular formula C23H24F3N5O3 and a molecular weight of 475.47 g/mol. Its IUPAC name is 2-[2-[4-[[6-(5-methyl-2-pyridinyl)-3-pyridinyl]methoxy]phenyl]ethyl]guanidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[2-[4-[[6-(5-methyl-2-pyridinyl)-3-pyridinyl]methoxy]phenyl]ethyl]guanidine;2,2,2-trifluoroacetic acid
PubChem CID45268151
Molecular FormulaC23H24F3N5O3
Molecular Weight475.47 g/mol
Exact Mass475.18
IUPAC Name2-[2-[4-[[6-(5-methyl-2-pyridinyl)-3-pyridinyl]methoxy]phenyl]ethyl]guanidine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(-c2ccc(COc3ccc(CCN=C(N)N)cc3)cn2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23N5O.C2HF3O2/c1-15-2-8-19(25-12-15)20-9-5-17(13-26-20)14-27-18-6-3-16(4-7-18)10-11-24-21(22)23;3-2(4,5)1(6)7/h2-9,12-13H,10-11,14H2,1H3,(H4,22,23,24);(H,6,7)
InChIKeyDSZCPZAPOXIWAM-UHFFFAOYSA-N
XLogP3.48
TPSA136.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 53.48
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[6-(5-methyl-2-pyridinyl)-3-pyridinyl]methoxy]phenyl]ethyl]guanidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[2-[4-[[6-(5-methyl-2-pyridinyl)-3-pyridinyl]methoxy]phenyl]ethyl]guanidine;2,2,2-trifluoroacetic acid (CID 45268151) is 2-[2-[4-[[6-(5-methyl-2-pyridinyl)-3-pyridinyl]methoxy]phenyl]ethyl]guanidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[2-[4-[[6-(5-methyl-2-pyridinyl)-3-pyridinyl]methoxy]phenyl]ethyl]guanidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[2-[4-[[6-(5-methyl-2-pyridinyl)-3-pyridinyl]methoxy]phenyl]ethyl]guanidine;2,2,2-trifluoroacetic acid is Cc1ccc(-c2ccc(COc3ccc(CCN=C(N)N)cc3)cn2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[2-[4-[[6-(5-methyl-2-pyridinyl)-3-pyridinyl]methoxy]phenyl]ethyl]guanidine;2,2,2-trifluoroacetic acid?
The InChIKey is DSZCPZAPOXIWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O.C2HF3O2/c1-15-2-8-19(25-12-15)20-9-5-17(13-26-20)14-27-18-6-3-16(4-7-18)10-11-24-21(22)23;3-2(4,5)1(6)7/h2-9,12-13H,10-11,14H2,1H3,(H4,22,23,24);(H,6,7).
What are the key properties of 2-[2-[4-[[6-(5-methyl-2-pyridinyl)-3-pyridinyl]methoxy]phenyl]ethyl]guanidine;2,2,2-trifluoroacetic acid?
2-[2-[4-[[6-(5-methyl-2-pyridinyl)-3-pyridinyl]methoxy]phenyl]ethyl]guanidine;2,2,2-trifluoroacetic acid has a molecular weight of 475.47 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[6-(5-methyl-2-pyridinyl)-3-pyridinyl]methoxy]phenyl]ethyl]guanidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 45268151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).