1-(3-morpholin-4-ylpropylamino)-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile;dihydrochloride

C26H26Cl2F3N5O — CID 53363683

IUPAC1-(3-morpholin-4-ylpropylamino)-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1c(-c2ccc(C(F)(F)F)cc2)cc(NCCCN2CCOCC2)n2c1nc1ccccc12
InChIInChI=1S/C26H24F3N5O.2ClH/c27-26(28,29)19-8-6-18(7-9-19)20-16-24(31-10-3-11-33-12-14-35-15-13-33)34-23-5-2-1-4-22(23)32-25(34)21(20)17-30;;/h1-2,4-9,16,31H,3,10-15H2;2*1H
InChIKeyLCHYKBXIWIUURR-UHFFFAOYSA-N
MW552.43 g/mol
LogP6.02
Rot. Bonds6

About 1-(3-morpholin-4-ylpropylamino)-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile;dihydrochloride

1-(3-morpholin-4-ylpropylamino)-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile;dihydrochloride (PubChem CID 53363683) has the molecular formula C26H26Cl2F3N5O and a molecular weight of 552.43 g/mol. Its IUPAC name is 1-(3-morpholin-4-ylpropylamino)-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile;dihydrochloride.

Molecular Properties

Compound Name1-(3-morpholin-4-ylpropylamino)-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile;dihydrochloride
PubChem CID53363683
Molecular FormulaC26H26Cl2F3N5O
Molecular Weight552.43 g/mol
Exact Mass551.15
IUPAC Name1-(3-morpholin-4-ylpropylamino)-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1c(-c2ccc(C(F)(F)F)cc2)cc(NCCCN2CCOCC2)n2c1nc1ccccc12
InChIInChI=1S/C26H24F3N5O.2ClH/c27-26(28,29)19-8-6-18(7-9-19)20-16-24(31-10-3-11-33-12-14-35-15-13-33)34-23-5-2-1-4-22(23)32-25(34)21(20)17-30;;/h1-2,4-9,16,31H,3,10-15H2;2*1H
InChIKeyLCHYKBXIWIUURR-UHFFFAOYSA-N
XLogP6.02
TPSA65.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.43
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(3-morpholin-4-ylpropylamino)-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-pyrrolidin-1-ylethylamino)-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile;dihydrochloride
CID 53363587
1-(3-morpholin-4-ylpropylamino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3157185
3-methyl-1-(2-morpholin-4-ylethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 743371
1-chloro-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 53363414
11-(3-morpholin-4-ylpropylamino)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
CID 3157189
3-methyl-2-(3-methylbutyl)-1-(3-morpholin-4-ylpropylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 5108563
1-morpholin-4-yl-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 930207
1-(butylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3112193
3-methyl-1-[3-[(R)-methylsulfinyl]propylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 95309621
1-(octylamino)-3-propan-2-ylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3751757
2-(2-morpholin-4-ylethylamino)benzimidazolo[1,2-a][1,8]naphthyridine-6-carbonitrile
CID 118509849
N-(3-morpholin-4-ylpropyl)-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 126473906

Frequently Asked Questions

What is the IUPAC name of 1-(3-morpholin-4-ylpropylamino)-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile;dihydrochloride?
The IUPAC name of 1-(3-morpholin-4-ylpropylamino)-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile;dihydrochloride (CID 53363683) is 1-(3-morpholin-4-ylpropylamino)-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile;dihydrochloride.
What is the SMILES notation for 1-(3-morpholin-4-ylpropylamino)-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile;dihydrochloride?
The canonical SMILES for 1-(3-morpholin-4-ylpropylamino)-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile;dihydrochloride is Cl.Cl.N#Cc1c(-c2ccc(C(F)(F)F)cc2)cc(NCCCN2CCOCC2)n2c1nc1ccccc12.
What is the InChIKey of 1-(3-morpholin-4-ylpropylamino)-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile;dihydrochloride?
The InChIKey is LCHYKBXIWIUURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O.2ClH/c27-26(28,29)19-8-6-18(7-9-19)20-16-24(31-10-3-11-33-12-14-35-15-13-33)34-23-5-2-1-4-22(23)32-25(34)21(20)17-30;;/h1-2,4-9,16,31H,3,10-15H2;2*1H.
What are the key properties of 1-(3-morpholin-4-ylpropylamino)-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile;dihydrochloride?
1-(3-morpholin-4-ylpropylamino)-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile;dihydrochloride has a molecular weight of 552.43 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-morpholin-4-ylpropylamino)-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile;dihydrochloride is sourced from PubChem (CID 53363683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).