1-[2-(diethylamino)ethylamino]-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile;3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile

C44H34F6N8 — CID 71591193

IUPAC1-[2-(diethylamino)ethylamino]-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile;3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCN(CC)CCNc1cc(-c2ccc(C(F)(F)F)cc2)c(C#N)c2nc3ccccc3n12.N#Cc1c(-c2ccc(C(F)(F)F)cc2)ccn2c1nc1ccccc12
InChIInChI=1S/C25H24F3N5.C19H10F3N3/c1-3-32(4-2)14-13-30-23-15-19(17-9-11-18(12-10-17)25(26,27)28)20(16-29)24-31-21-7-5-6-8-22(21)33(23)24;20-19(21,22)13-7-5-12(6-8-13)14-9-10-25-17-4-2-1-3-16(17)24-18(25)15(14)11-23/h5-12,15,30H,3-4,13-14H2,1-2H3;1-10H
InChIKeyJPUNSBWDGJQMDX-UHFFFAOYSA-N
MW788.80 g/mol
LogP10.84
Rot. Bonds8

About 1-[2-(diethylamino)ethylamino]-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile;3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile

1-[2-(diethylamino)ethylamino]-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile;3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 71591193) has the molecular formula C44H34F6N8 and a molecular weight of 788.80 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethylamino]-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile;3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-[2-(diethylamino)ethylamino]-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile;3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID71591193
Molecular FormulaC44H34F6N8
Molecular Weight788.80 g/mol
Exact Mass788.28
IUPAC Name1-[2-(diethylamino)ethylamino]-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile;3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCN(CC)CCNc1cc(-c2ccc(C(F)(F)F)cc2)c(C#N)c2nc3ccccc3n12.N#Cc1c(-c2ccc(C(F)(F)F)cc2)ccn2c1nc1ccccc12
InChIInChI=1S/C25H24F3N5.C19H10F3N3/c1-3-32(4-2)14-13-30-23-15-19(17-9-11-18(12-10-17)25(26,27)28)20(16-29)24-31-21-7-5-6-8-22(21)33(23)24;20-19(21,22)13-7-5-12(6-8-13)14-9-10-25-17-4-2-1-3-16(17)24-18(25)15(14)11-23/h5-12,15,30H,3-4,13-14H2,1-2H3;1-10H
InChIKeyJPUNSBWDGJQMDX-UHFFFAOYSA-N
XLogP10.84
TPSA97.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.80
LogP ≤ 510.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

3-(4-(Piperidin-1-ylmethyl)phenyl)-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile
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6-(4-{[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl}phenyl)-5-phenylnicotinonitrile
CID 11431759
{4-[(S)-2-(4-Fluoro-phenyl)-5-(4-methyl-piperazin-1-yl)-imidazo[4,5-b]pyridin-1-yl]-pyrimidin-2-yl}-(1-phenyl-ethyl)-amine
CID 9957918
(2,4-Difluorobenzyl)-{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}amine
CID 24744104
(2,5-Difluorobenzyl)-{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}amine
CID 24744105
(2,6-Difluorobenzyl)-{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}amine
CID 24744106
{4-[7-Dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}-(3-fluorobenzyl)amine
CID 24744267
(3,4-Difluorobenzyl)-{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}amine
CID 24744268
(3,5-Difluorobenzyl)-{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}amine
CID 24744269
{4-[7-Dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}-(4-fluorobenzyl)amine
CID 24744422
{4-[7-Dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}-(4-methylbenzyl)amine
CID 24744423
{4-[7-Dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}-(2-fluorobenzyl)amine
CID 24746543

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethylamino]-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile;3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 1-[2-(diethylamino)ethylamino]-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile;3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 71591193) is 1-[2-(diethylamino)ethylamino]-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile;3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-[2-(diethylamino)ethylamino]-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile;3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 1-[2-(diethylamino)ethylamino]-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile;3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile is CCN(CC)CCNc1cc(-c2ccc(C(F)(F)F)cc2)c(C#N)c2nc3ccccc3n12.N#Cc1c(-c2ccc(C(F)(F)F)cc2)ccn2c1nc1ccccc12.
What is the InChIKey of 1-[2-(diethylamino)ethylamino]-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile;3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is JPUNSBWDGJQMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5.C19H10F3N3/c1-3-32(4-2)14-13-30-23-15-19(17-9-11-18(12-10-17)25(26,27)28)20(16-29)24-31-21-7-5-6-8-22(21)33(23)24;20-19(21,22)13-7-5-12(6-8-13)14-9-10-25-17-4-2-1-3-16(17)24-18(25)15(14)11-23/h5-12,15,30H,3-4,13-14H2,1-2H3;1-10H.
What are the key properties of 1-[2-(diethylamino)ethylamino]-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile;3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile?
1-[2-(diethylamino)ethylamino]-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile;3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 788.80 g/mol, XLogP of 10.84, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethylamino]-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile;3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 71591193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).