N'-[(E)-[4-[[1-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-4-ium-2-yl]methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide

C22H24F3N6O+ — CID 172923250

IUPACN'-[(E)-[4-[[1-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-4-ium-2-yl]methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide
SMILESCn1c(COc2ccc(/C=N/N=C(N)N3CCCC3)cc2)c[n+]2cc(C(F)(F)F)ccc12
InChIInChI=1S/C22H24F3N6O/c1-29-18(14-31-13-17(22(23,24)25)6-9-20(29)31)15-32-19-7-4-16(5-8-19)12-27-28-21(26)30-10-2-3-11-30/h4-9,12-14H,2-3,10-11,15H2,1H3,(H2,26,28)/q+1/b27-12+
InChIKeyXVENMPJJGQWYDI-KKMKTNMSSA-N
MW445.47 g/mol
LogP3.11
Rot. Bonds5

About N'-[(E)-[4-[[1-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-4-ium-2-yl]methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide

N'-[(E)-[4-[[1-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-4-ium-2-yl]methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide (PubChem CID 172923250) has the molecular formula C22H24F3N6O+ and a molecular weight of 445.47 g/mol. Its IUPAC name is N'-[(E)-[4-[[1-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-4-ium-2-yl]methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(E)-[4-[[1-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-4-ium-2-yl]methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide
PubChem CID172923250
Molecular FormulaC22H24F3N6O+
Molecular Weight445.47 g/mol
Exact Mass445.20
IUPAC NameN'-[(E)-[4-[[1-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-4-ium-2-yl]methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide
SMILESCn1c(COc2ccc(/C=N/N=C(N)N3CCCC3)cc2)c[n+]2cc(C(F)(F)F)ccc12
InChIInChI=1S/C22H24F3N6O/c1-29-18(14-31-13-17(22(23,24)25)6-9-20(29)31)15-32-19-7-4-16(5-8-19)12-27-28-21(26)30-10-2-3-11-30/h4-9,12-14H,2-3,10-11,15H2,1H3,(H2,26,28)/q+1/b27-12+
InChIKeyXVENMPJJGQWYDI-KKMKTNMSSA-N
XLogP3.11
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N'-[(E)-[4-[[1-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-4-ium-2-yl]methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide with MolForge

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Related Compounds

N'-[(E)-[4-[(1,6-dimethylimidazo[1,2-a]pyridin-4-ium-2-yl)methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide;bromide;hydrobromide
CID 172923251
1-hydroxy-2-[(E)-[4-[(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)methoxy]phenyl]methylideneamino]guanidine
CID 53318130
1-hydroxy-2-[(E)-[4-[(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)methoxy]phenyl]methylideneamino]guanidine;bromide;hydrobromide
CID 53318129
1-[(Z)-[4-[(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)methoxy]phenyl]methylideneamino]-2-[(E)-[4-[(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)methoxy]phenyl]methylideneamino]guanidine;chloride;hydrochloride
CID 54602005
N'-[[4-(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]pyrrolidine-1-carboximidamide
CID 5487999
(Z)-1-[4-[(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)methoxy]phenyl]-N-[4-[(Z)-[4-[(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)methoxy]phenyl]methylideneamino]piperazin-1-yl]methanimine
CID 5477983
N'-[(E)-[4-[(1,3-dimethylimidazol-1-ium-2-yl)methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid
CID 118705532
N'-[(E)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]methylideneamino]pyrrolidine-1-carboximidamide;bromide;hydrobromide
CID 53321717
1-N,3-N-bis[(Z)-[4-[(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)methoxy]phenyl]methylideneamino]benzene-1,3-dicarboxamide
CID 5478087
ethane;2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone;4-(trifluoromethyl)phenol
CID 164906069
1-hydroxy-2-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]guanidine
CID 171927858
2-[[4-(1,1-difluoroethyl)phenyl]methylideneamino]guanidine
CID 168591146

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-[4-[[1-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-4-ium-2-yl]methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide?
The IUPAC name of N'-[(E)-[4-[[1-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-4-ium-2-yl]methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide (CID 172923250) is N'-[(E)-[4-[[1-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-4-ium-2-yl]methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-[(E)-[4-[[1-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-4-ium-2-yl]methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-[(E)-[4-[[1-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-4-ium-2-yl]methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide is Cn1c(COc2ccc(/C=N/N=C(N)N3CCCC3)cc2)c[n+]2cc(C(F)(F)F)ccc12.
What is the InChIKey of N'-[(E)-[4-[[1-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-4-ium-2-yl]methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide?
The InChIKey is XVENMPJJGQWYDI-KKMKTNMSSA-N. The full InChI is InChI=1S/C22H24F3N6O/c1-29-18(14-31-13-17(22(23,24)25)6-9-20(29)31)15-32-19-7-4-16(5-8-19)12-27-28-21(26)30-10-2-3-11-30/h4-9,12-14H,2-3,10-11,15H2,1H3,(H2,26,28)/q+1/b27-12+.
What are the key properties of N'-[(E)-[4-[[1-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-4-ium-2-yl]methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide?
N'-[(E)-[4-[[1-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-4-ium-2-yl]methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide has a molecular weight of 445.47 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-[4-[[1-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-4-ium-2-yl]methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 172923250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).