potassium;1H-benzimidazole;2-(benzimidazol-1-yl)-6-chloropyridine-4-carbonitrile;2-(benzimidazol-1-yl)-6-[4-(trifluoromethyl)anilino]pyridine-4-carbonitrile;2,6-dichloropyridine-4-carbonitrile;2-[2-(1-hydroxyethyl)benzimidazol-1-yl]-6-[4-(trifluoromethyl)anilino]pyridine-4-carbonitrile;4-methylaniline;2-methylpropan-2-olate

C79H61Cl3F6KN19O2 — CID 158666443

IUPACpotassium;1H-benzimidazole;2-(benzimidazol-1-yl)-6-chloropyridine-4-carbonitrile;2-(benzimidazol-1-yl)-6-[4-(trifluoromethyl)anilino]pyridine-4-carbonitrile;2,6-dichloropyridine-4-carbonitrile;2-[2-(1-hydroxyethyl)benzimidazol-1-yl]-6-[4-(trifluoromethyl)anilino]pyridine-4-carbonitrile;4-methylaniline;2-methylpropan-2-olate
SMILESCC(C)(C)[O-].CC(O)c1nc2ccccc2n1-c1cc(C#N)cc(Nc2ccc(C(F)(F)F)cc2)n1.Cc1ccc(N)cc1.N#Cc1cc(Cl)nc(-n2cnc3ccccc32)c1.N#Cc1cc(Cl)nc(Cl)c1.N#Cc1cc(Nc2ccc(C(F)(F)F)cc2)nc(-n2cnc3ccccc32)c1.[K+].c1ccc2[nH]cnc2c1
InChIInChI=1S/C22H16F3N5O.C20H12F3N5.C13H7ClN4.C7H6N2.C7H9N.C6H2Cl2N2.C4H9O.K/c1-13(31)21-28-17-4-2-3-5-18(17)30(21)20-11-14(12-26)10-19(29-20)27-16-8-6-15(7-9-16)22(23,24)25;21-20(22,23)14-5-7-15(8-6-14)26-18-9-13(11-24)10-19(27-18)28-12-25-16-3-1-2-4-17(16)28;14-12-5-9(7-15)6-13(17-12)18-8-16-10-3-1-2-4-11(10)18;1-2-4-7-6(3-1)8-5-9-7;1-6-2-4-7(8)5-3-6;7-5-1-4(3-9)2-6(8)10-5;1-4(2,3)5;/h2-11,13,31H,1H3,(H,27,29);1-10,12H,(H,26,27);1-6,8H;1-5H,(H,8,9);2-5H,8H2,1H3;1-2H;1-3H3;/q;;;;;;-1;+1
InChIKeyIDKKZWIKSZREEG-UHFFFAOYSA-N
MW1567.93 g/mol
LogP15.66
Rot. Bonds8

About potassium;1H-benzimidazole;2-(benzimidazol-1-yl)-6-chloropyridine-4-carbonitrile;2-(benzimidazol-1-yl)-6-[4-(trifluoromethyl)anilino]pyridine-4-carbonitrile;2,6-dichloropyridine-4-carbonitrile;2-[2-(1-hydroxyethyl)benzimidazol-1-yl]-6-[4-(trifluoromethyl)anilino]pyridine-4-carbonitrile;4-methylaniline;2-methylpropan-2-olate

potassium;1H-benzimidazole;2-(benzimidazol-1-yl)-6-chloropyridine-4-carbonitrile;2-(benzimidazol-1-yl)-6-[4-(trifluoromethyl)anilino]pyridine-4-carbonitrile;2,6-dichloropyridine-4-carbonitrile;2-[2-(1-hydroxyethyl)benzimidazol-1-yl]-6-[4-(trifluoromethyl)anilino]pyridine-4-carbonitrile;4-methylaniline;2-methylpropan-2-olate (PubChem CID 158666443) has the molecular formula C79H61Cl3F6KN19O2 and a molecular weight of 1567.93 g/mol. Its IUPAC name is potassium;1H-benzimidazole;2-(benzimidazol-1-yl)-6-chloropyridine-4-carbonitrile;2-(benzimidazol-1-yl)-6-[4-(trifluoromethyl)anilino]pyridine-4-carbonitrile;2,6-dichloropyridine-4-carbonitrile;2-[2-(1-hydroxyethyl)benzimidazol-1-yl]-6-[4-(trifluoromethyl)anilino]pyridine-4-carbonitrile;4-methylaniline;2-methylpropan-2-olate.

Molecular Properties

Compound Namepotassium;1H-benzimidazole;2-(benzimidazol-1-yl)-6-chloropyridine-4-carbonitrile;2-(benzimidazol-1-yl)-6-[4-(trifluoromethyl)anilino]pyridine-4-carbonitrile;2,6-dichloropyridine-4-carbonitrile;2-[2-(1-hydroxyethyl)benzimidazol-1-yl]-6-[4-(trifluoromethyl)anilino]pyridine-4-carbonitrile;4-methylaniline;2-methylpropan-2-olate
PubChem CID158666443
Molecular FormulaC79H61Cl3F6KN19O2
Molecular Weight1567.93 g/mol
Exact Mass1565.39
IUPAC Namepotassium;1H-benzimidazole;2-(benzimidazol-1-yl)-6-chloropyridine-4-carbonitrile;2-(benzimidazol-1-yl)-6-[4-(trifluoromethyl)anilino]pyridine-4-carbonitrile;2,6-dichloropyridine-4-carbonitrile;2-[2-(1-hydroxyethyl)benzimidazol-1-yl]-6-[4-(trifluoromethyl)anilino]pyridine-4-carbonitrile;4-methylaniline;2-methylpropan-2-olate
SMILESCC(C)(C)[O-].CC(O)c1nc2ccccc2n1-c1cc(C#N)cc(Nc2ccc(C(F)(F)F)cc2)n1.Cc1ccc(N)cc1.N#Cc1cc(Cl)nc(-n2cnc3ccccc32)c1.N#Cc1cc(Cl)nc(Cl)c1.N#Cc1cc(Nc2ccc(C(F)(F)F)cc2)nc(-n2cnc3ccccc32)c1.[K+].c1ccc2[nH]cnc2c1
InChIInChI=1S/C22H16F3N5O.C20H12F3N5.C13H7ClN4.C7H6N2.C7H9N.C6H2Cl2N2.C4H9O.K/c1-13(31)21-28-17-4-2-3-5-18(17)30(21)20-11-14(12-26)10-19(29-20)27-16-8-6-15(7-9-16)22(23,24)25;21-20(22,23)14-5-7-15(8-6-14)26-18-9-13(11-24)10-19(27-18)28-12-25-16-3-1-2-4-17(16)28;14-12-5-9(7-15)6-13(17-12)18-8-16-10-3-1-2-4-11(10)18;1-2-4-7-6(3-1)8-5-9-7;1-6-2-4-7(8)5-3-6;7-5-1-4(3-9)2-6(8)10-5;1-4(2,3)5;/h2-11,13,31H,1H3,(H,27,29);1-10,12H,(H,26,27);1-6,8H;1-5H,(H,8,9);2-5H,8H2,1H3;1-2H;1-3H3;/q;;;;;;-1;+1
InChIKeyIDKKZWIKSZREEG-UHFFFAOYSA-N
XLogP15.66
TPSA322.23 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001567.93
LogP ≤ 515.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze potassium;1H-benzimidazole;2-(benzimidazol-1-yl)-6-chloropyridine-4-carbonitrile;2-(benzimidazol-1-yl)-6-[4-(trifluoromethyl)anilino]pyridine-4-carbonitrile;2,6-dichloropyridine-4-carbonitrile;2-[2-(1-hydroxyethyl)benzimidazol-1-yl]-6-[4-(trifluoromethyl)anilino]pyridine-4-carbonitrile;4-methylaniline;2-methylpropan-2-olate with MolForge

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Related Compounds

sodium;acetic acid;1-(6-chloropyrazin-2-yl)-5,6-difluoro-2-methylbenzimidazole;2,6-dichloropyrazine;4,5-difluorobenzene-1,2-diamine;5,6-difluoro-2-methyl-1H-benzimidazole;6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;methane;4-methylaniline;2-methylbutan-2-olate
CID 157441356
4-chloro-6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-[3-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-chloro-6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine;2-[[6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]ethanol;6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;N-[6-(2-methylbenzimidazol-1-yl)-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]hydroxylamine
CID 158811259
2-(benzimidazol-1-yl)-6-chloropyridine-4-carbonitrile;2-(benzimidazol-1-yl)-6-[4-(trifluoromethyl)anilino]pyridine-4-carbonitrile;2,6-dichloropyridine-4-carbonitrile;2-[2-(1-hydroxyethyl)benzimidazol-1-yl]-6-[4-(trifluoromethyl)anilino]pyridine-4-carbonitrile;4-methylaniline;2-methyl-1H-benzimidazole
CID 160487414
potassium;2-chloro-6-(2-methylbenzimidazol-1-yl)pyridine-4-carbonitrile;2,6-dichloropyridine-4-carbonitrile;4-methylaniline;2-(2-methylbenzimidazol-1-yl)-6-[4-(trifluoromethyl)anilino]pyridine-4-carbonitrile;2-methyl-3H-indole;2-methylpropan-2-olate
CID 160726273
6-(benzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;1-(6-chloropyrazin-2-yl)benzimidazole;2,6-dichloropyrazine;3H-indole;4-methylaniline;1-[1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]ethanol
CID 162000567
2-(3-aminopyrrolidin-1-yl)-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-methylphenyl)purin-6-amine;N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-9-(3-methylphenyl)purin-6-amine;N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine
CID 158259062

Frequently Asked Questions

What is the IUPAC name of potassium;1H-benzimidazole;2-(benzimidazol-1-yl)-6-chloropyridine-4-carbonitrile;2-(benzimidazol-1-yl)-6-[4-(trifluoromethyl)anilino]pyridine-4-carbonitrile;2,6-dichloropyridine-4-carbonitrile;2-[2-(1-hydroxyethyl)benzimidazol-1-yl]-6-[4-(trifluoromethyl)anilino]pyridine-4-carbonitrile;4-methylaniline;2-methylpropan-2-olate?
The IUPAC name of potassium;1H-benzimidazole;2-(benzimidazol-1-yl)-6-chloropyridine-4-carbonitrile;2-(benzimidazol-1-yl)-6-[4-(trifluoromethyl)anilino]pyridine-4-carbonitrile;2,6-dichloropyridine-4-carbonitrile;2-[2-(1-hydroxyethyl)benzimidazol-1-yl]-6-[4-(trifluoromethyl)anilino]pyridine-4-carbonitrile;4-methylaniline;2-methylpropan-2-olate (CID 158666443) is potassium;1H-benzimidazole;2-(benzimidazol-1-yl)-6-chloropyridine-4-carbonitrile;2-(benzimidazol-1-yl)-6-[4-(trifluoromethyl)anilino]pyridine-4-carbonitrile;2,6-dichloropyridine-4-carbonitrile;2-[2-(1-hydroxyethyl)benzimidazol-1-yl]-6-[4-(trifluoromethyl)anilino]pyridine-4-carbonitrile;4-methylaniline;2-methylpropan-2-olate.
What is the SMILES notation for potassium;1H-benzimidazole;2-(benzimidazol-1-yl)-6-chloropyridine-4-carbonitrile;2-(benzimidazol-1-yl)-6-[4-(trifluoromethyl)anilino]pyridine-4-carbonitrile;2,6-dichloropyridine-4-carbonitrile;2-[2-(1-hydroxyethyl)benzimidazol-1-yl]-6-[4-(trifluoromethyl)anilino]pyridine-4-carbonitrile;4-methylaniline;2-methylpropan-2-olate?
The canonical SMILES for potassium;1H-benzimidazole;2-(benzimidazol-1-yl)-6-chloropyridine-4-carbonitrile;2-(benzimidazol-1-yl)-6-[4-(trifluoromethyl)anilino]pyridine-4-carbonitrile;2,6-dichloropyridine-4-carbonitrile;2-[2-(1-hydroxyethyl)benzimidazol-1-yl]-6-[4-(trifluoromethyl)anilino]pyridine-4-carbonitrile;4-methylaniline;2-methylpropan-2-olate is CC(C)(C)[O-].CC(O)c1nc2ccccc2n1-c1cc(C#N)cc(Nc2ccc(C(F)(F)F)cc2)n1.Cc1ccc(N)cc1.N#Cc1cc(Cl)nc(-n2cnc3ccccc32)c1.N#Cc1cc(Cl)nc(Cl)c1.N#Cc1cc(Nc2ccc(C(F)(F)F)cc2)nc(-n2cnc3ccccc32)c1.[K+].c1ccc2[nH]cnc2c1.
What is the InChIKey of potassium;1H-benzimidazole;2-(benzimidazol-1-yl)-6-chloropyridine-4-carbonitrile;2-(benzimidazol-1-yl)-6-[4-(trifluoromethyl)anilino]pyridine-4-carbonitrile;2,6-dichloropyridine-4-carbonitrile;2-[2-(1-hydroxyethyl)benzimidazol-1-yl]-6-[4-(trifluoromethyl)anilino]pyridine-4-carbonitrile;4-methylaniline;2-methylpropan-2-olate?
The InChIKey is IDKKZWIKSZREEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O.C20H12F3N5.C13H7ClN4.C7H6N2.C7H9N.C6H2Cl2N2.C4H9O.K/c1-13(31)21-28-17-4-2-3-5-18(17)30(21)20-11-14(12-26)10-19(29-20)27-16-8-6-15(7-9-16)22(23,24)25;21-20(22,23)14-5-7-15(8-6-14)26-18-9-13(11-24)10-19(27-18)28-12-25-16-3-1-2-4-17(16)28;14-12-5-9(7-15)6-13(17-12)18-8-16-10-3-1-2-4-11(10)18;1-2-4-7-6(3-1)8-5-9-7;1-6-2-4-7(8)5-3-6;7-5-1-4(3-9)2-6(8)10-5;1-4(2,3)5;/h2-11,13,31H,1H3,(H,27,29);1-10,12H,(H,26,27);1-6,8H;1-5H,(H,8,9);2-5H,8H2,1H3;1-2H;1-3H3;/q;;;;;;-1;+1.
What are the key properties of potassium;1H-benzimidazole;2-(benzimidazol-1-yl)-6-chloropyridine-4-carbonitrile;2-(benzimidazol-1-yl)-6-[4-(trifluoromethyl)anilino]pyridine-4-carbonitrile;2,6-dichloropyridine-4-carbonitrile;2-[2-(1-hydroxyethyl)benzimidazol-1-yl]-6-[4-(trifluoromethyl)anilino]pyridine-4-carbonitrile;4-methylaniline;2-methylpropan-2-olate?
potassium;1H-benzimidazole;2-(benzimidazol-1-yl)-6-chloropyridine-4-carbonitrile;2-(benzimidazol-1-yl)-6-[4-(trifluoromethyl)anilino]pyridine-4-carbonitrile;2,6-dichloropyridine-4-carbonitrile;2-[2-(1-hydroxyethyl)benzimidazol-1-yl]-6-[4-(trifluoromethyl)anilino]pyridine-4-carbonitrile;4-methylaniline;2-methylpropan-2-olate has a molecular weight of 1567.93 g/mol, XLogP of 15.66, 8 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;1H-benzimidazole;2-(benzimidazol-1-yl)-6-chloropyridine-4-carbonitrile;2-(benzimidazol-1-yl)-6-[4-(trifluoromethyl)anilino]pyridine-4-carbonitrile;2,6-dichloropyridine-4-carbonitrile;2-[2-(1-hydroxyethyl)benzimidazol-1-yl]-6-[4-(trifluoromethyl)anilino]pyridine-4-carbonitrile;4-methylaniline;2-methylpropan-2-olate is sourced from PubChem (CID 158666443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).