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

C25H24Cl2F3N5 — CID 53363587

IUPAC1-(2-pyrrolidin-1-ylethylamino)-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1c(-c2ccc(C(F)(F)F)cc2)cc(NCCN2CCCC2)n2c1nc1ccccc12
InChIInChI=1S/C25H22F3N5.2ClH/c26-25(27,28)18-9-7-17(8-10-18)19-15-23(30-11-14-32-12-3-4-13-32)33-22-6-2-1-5-21(22)31-24(33)20(19)16-29;;/h1-2,5-10,15,30H,3-4,11-14H2;2*1H
InChIKeyPLUWQMGIJMJSCO-UHFFFAOYSA-N
MW522.40 g/mol
LogP6.40
Rot. Bonds5

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

1-(2-pyrrolidin-1-ylethylamino)-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile;dihydrochloride (PubChem CID 53363587) has the molecular formula C25H24Cl2F3N5 and a molecular weight of 522.40 g/mol. Its IUPAC name is 1-(2-pyrrolidin-1-ylethylamino)-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile;dihydrochloride.

Molecular Properties

Compound Name1-(2-pyrrolidin-1-ylethylamino)-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile;dihydrochloride
PubChem CID53363587
Molecular FormulaC25H24Cl2F3N5
Molecular Weight522.40 g/mol
Exact Mass521.14
IUPAC Name1-(2-pyrrolidin-1-ylethylamino)-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1c(-c2ccc(C(F)(F)F)cc2)cc(NCCN2CCCC2)n2c1nc1ccccc12
InChIInChI=1S/C25H22F3N5.2ClH/c26-25(27,28)18-9-7-17(8-10-18)19-15-23(30-11-14-32-12-3-4-13-32)33-22-6-2-1-5-21(22)31-24(33)20(19)16-29;;/h1-2,5-10,15,30H,3-4,11-14H2;2*1H
InChIKeyPLUWQMGIJMJSCO-UHFFFAOYSA-N
XLogP6.40
TPSA56.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.40
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-pyrrolidin-1-ylethylamino)-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile;dihydrochloride?
The IUPAC name of 1-(2-pyrrolidin-1-ylethylamino)-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile;dihydrochloride (CID 53363587) is 1-(2-pyrrolidin-1-ylethylamino)-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile;dihydrochloride.
What is the SMILES notation for 1-(2-pyrrolidin-1-ylethylamino)-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile;dihydrochloride?
The canonical SMILES for 1-(2-pyrrolidin-1-ylethylamino)-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile;dihydrochloride is Cl.Cl.N#Cc1c(-c2ccc(C(F)(F)F)cc2)cc(NCCN2CCCC2)n2c1nc1ccccc12.
What is the InChIKey of 1-(2-pyrrolidin-1-ylethylamino)-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile;dihydrochloride?
The InChIKey is PLUWQMGIJMJSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5.2ClH/c26-25(27,28)18-9-7-17(8-10-18)19-15-23(30-11-14-32-12-3-4-13-32)33-22-6-2-1-5-21(22)31-24(33)20(19)16-29;;/h1-2,5-10,15,30H,3-4,11-14H2;2*1H.
What are the key properties of 1-(2-pyrrolidin-1-ylethylamino)-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile;dihydrochloride?
1-(2-pyrrolidin-1-ylethylamino)-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile;dihydrochloride has a molecular weight of 522.40 g/mol, XLogP of 6.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-pyrrolidin-1-ylethylamino)-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile;dihydrochloride is sourced from PubChem (CID 53363587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).