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

C45H36F6N8 — CID 71591292

IUPAC1-[3-(diethylamino)propylamino]-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile;3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCN(CC)CCCNc1cc(-c2ccc(C(F)(F)F)cc2)c(C#N)c2nc3ccccc3n12.N#Cc1c(-c2ccc(C(F)(F)F)cc2)ccn2c1nc1ccccc12
InChIInChI=1S/C26H26F3N5.C19H10F3N3/c1-3-33(4-2)15-7-14-31-24-16-20(18-10-12-19(13-11-18)26(27,28)29)21(17-30)25-32-22-8-5-6-9-23(22)34(24)25;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/h5-6,8-13,16,31H,3-4,7,14-15H2,1-2H3;1-10H
InChIKeyDTOUAHHWQARQKN-UHFFFAOYSA-N
MW802.83 g/mol
LogP11.23
Rot. Bonds9

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

1-[3-(diethylamino)propylamino]-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile;3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 71591292) has the molecular formula C45H36F6N8 and a molecular weight of 802.83 g/mol. Its IUPAC name is 1-[3-(diethylamino)propylamino]-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-[3-(diethylamino)propylamino]-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile;3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID71591292
Molecular FormulaC45H36F6N8
Molecular Weight802.83 g/mol
Exact Mass802.30
IUPAC Name1-[3-(diethylamino)propylamino]-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile;3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCN(CC)CCCNc1cc(-c2ccc(C(F)(F)F)cc2)c(C#N)c2nc3ccccc3n12.N#Cc1c(-c2ccc(C(F)(F)F)cc2)ccn2c1nc1ccccc12
InChIInChI=1S/C26H26F3N5.C19H10F3N3/c1-3-33(4-2)15-7-14-31-24-16-20(18-10-12-19(13-11-18)26(27,28)29)21(17-30)25-32-22-8-5-6-9-23(22)34(24)25;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/h5-6,8-13,16,31H,3-4,7,14-15H2,1-2H3;1-10H
InChIKeyDTOUAHHWQARQKN-UHFFFAOYSA-N
XLogP11.23
TPSA97.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.83
LogP ≤ 511.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[3-(diethylamino)propylamino]-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
CID 44545757
6-fluoro-2-[1-({4-[3-phenyl-5-(1H-1,2,3,4-tetrazol-5-yl)pyridin-2-yl]phenyl}methyl)piperidin-4-yl]-1H-1,3-benzodiazole
CID 11341558
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
4-(7-((dimethylamino)methyl)-2-(4-fluorophenyl)H-imidazo[1,2-a]pyridin-3-yl)-N-((S)-1-phenylethyl)pyrimidin-2-amine
CID 10162057
(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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylamino)propylamino]-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-[3-(diethylamino)propylamino]-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile;3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 71591292) is 1-[3-(diethylamino)propylamino]-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-[3-(diethylamino)propylamino]-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-[3-(diethylamino)propylamino]-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)CCCNc1cc(-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-[3-(diethylamino)propylamino]-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 DTOUAHHWQARQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5.C19H10F3N3/c1-3-33(4-2)15-7-14-31-24-16-20(18-10-12-19(13-11-18)26(27,28)29)21(17-30)25-32-22-8-5-6-9-23(22)34(24)25;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/h5-6,8-13,16,31H,3-4,7,14-15H2,1-2H3;1-10H.
What are the key properties of 1-[3-(diethylamino)propylamino]-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile;3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile?
1-[3-(diethylamino)propylamino]-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 802.83 g/mol, XLogP of 11.23, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diethylamino)propylamino]-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 71591292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).