N-ethyl-2-methanimidoyl-4-[2-(3-methylphenyl)-3-pyridinyl]aniline;5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1-methylbenzimidazole;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1-methylbenzimidazole;methyl 5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1H-indazole-7-carboxylate;1-methyl-5-[2-(3-methylphenyl)-3-pyridinyl]benzimidazole;1-methyl-6-[2-(3-methylphenyl)-3-pyridinyl]benzimidazole

C122H103F3N18O2 — CID 158338355

IUPACN-ethyl-2-methanimidoyl-4-[2-(3-methylphenyl)-3-pyridinyl]aniline;5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1-methylbenzimidazole;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1-methylbenzimidazole;methyl 5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1H-indazole-7-carboxylate;1-methyl-5-[2-(3-methylphenyl)-3-pyridinyl]benzimidazole;1-methyl-6-[2-(3-methylphenyl)-3-pyridinyl]benzimidazole
SMILESCOC(=O)c1cc(-c2cccnc2-c2ccc(F)c(C)c2)cc2cn[nH]c12.Cc1cc(-c2ncccc2-c2ccc3c(c2)ncn3C)ccc1F.Cc1cc(-c2ncccc2-c2ccc3ncn(C)c3c2)ccc1F.Cc1cccc(-c2ncccc2-c2ccc3c(c2)ncn3C)c1.Cc1cccc(-c2ncccc2-c2ccc3ncn(C)c3c2)c1.[H]/N=C/c1cc(-c2cccnc2-c2cccc(C)c2)ccc1NCC
InChIInChI=1S/C21H16FN3O2.C21H21N3.2C20H16FN3.2C20H17N3/c1-12-8-13(5-6-18(12)22)19-16(4-3-7-23-19)14-9-15-11-24-25-20(15)17(10-14)21(26)27-2;1-3-23-20-10-9-16(13-18(20)14-22)19-8-5-11-24-21(19)17-7-4-6-15(2)12-17;1-13-10-15(5-7-17(13)21)20-16(4-3-9-22-20)14-6-8-19-18(11-14)23-12-24(19)2;1-13-10-15(5-7-17(13)21)20-16(4-3-9-22-20)14-6-8-18-19(11-14)24(2)12-23-18;1-14-5-3-6-16(11-14)20-17(7-4-10-21-20)15-8-9-19-18(12-15)22-13-23(19)2;1-14-5-3-6-16(11-14)20-17(7-4-10-21-20)15-8-9-18-19(12-15)23(2)13-22-18/h3-11H,1-2H3,(H,24,25);4-14,22-23H,3H2,1-2H3;2*3-12H,1-2H3;2*3-13H,1-2H3/b;22-14+;;;;
InChIKeyGQWAQPRWOCDKTB-MIMHHUEWSA-N
MW1910.28 g/mol
LogP28.40
Rot. Bonds16

About N-ethyl-2-methanimidoyl-4-[2-(3-methylphenyl)-3-pyridinyl]aniline;5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1-methylbenzimidazole;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1-methylbenzimidazole;methyl 5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1H-indazole-7-carboxylate;1-methyl-5-[2-(3-methylphenyl)-3-pyridinyl]benzimidazole;1-methyl-6-[2-(3-methylphenyl)-3-pyridinyl]benzimidazole

N-ethyl-2-methanimidoyl-4-[2-(3-methylphenyl)-3-pyridinyl]aniline;5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1-methylbenzimidazole;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1-methylbenzimidazole;methyl 5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1H-indazole-7-carboxylate;1-methyl-5-[2-(3-methylphenyl)-3-pyridinyl]benzimidazole;1-methyl-6-[2-(3-methylphenyl)-3-pyridinyl]benzimidazole (PubChem CID 158338355) has the molecular formula C122H103F3N18O2 and a molecular weight of 1910.28 g/mol. Its IUPAC name is N-ethyl-2-methanimidoyl-4-[2-(3-methylphenyl)-3-pyridinyl]aniline;5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1-methylbenzimidazole;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1-methylbenzimidazole;methyl 5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1H-indazole-7-carboxylate;1-methyl-5-[2-(3-methylphenyl)-3-pyridinyl]benzimidazole;1-methyl-6-[2-(3-methylphenyl)-3-pyridinyl]benzimidazole.

Molecular Properties

Compound NameN-ethyl-2-methanimidoyl-4-[2-(3-methylphenyl)-3-pyridinyl]aniline;5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1-methylbenzimidazole;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1-methylbenzimidazole;methyl 5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1H-indazole-7-carboxylate;1-methyl-5-[2-(3-methylphenyl)-3-pyridinyl]benzimidazole;1-methyl-6-[2-(3-methylphenyl)-3-pyridinyl]benzimidazole
PubChem CID158338355
Molecular FormulaC122H103F3N18O2
Molecular Weight1910.28 g/mol
Exact Mass1908.85
IUPAC NameN-ethyl-2-methanimidoyl-4-[2-(3-methylphenyl)-3-pyridinyl]aniline;5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1-methylbenzimidazole;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1-methylbenzimidazole;methyl 5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1H-indazole-7-carboxylate;1-methyl-5-[2-(3-methylphenyl)-3-pyridinyl]benzimidazole;1-methyl-6-[2-(3-methylphenyl)-3-pyridinyl]benzimidazole
SMILESCOC(=O)c1cc(-c2cccnc2-c2ccc(F)c(C)c2)cc2cn[nH]c12.Cc1cc(-c2ncccc2-c2ccc3c(c2)ncn3C)ccc1F.Cc1cc(-c2ncccc2-c2ccc3ncn(C)c3c2)ccc1F.Cc1cccc(-c2ncccc2-c2ccc3c(c2)ncn3C)c1.Cc1cccc(-c2ncccc2-c2ccc3ncn(C)c3c2)c1.[H]/N=C/c1cc(-c2cccnc2-c2cccc(C)c2)ccc1NCC
InChIInChI=1S/C21H16FN3O2.C21H21N3.2C20H16FN3.2C20H17N3/c1-12-8-13(5-6-18(12)22)19-16(4-3-7-23-19)14-9-15-11-24-25-20(15)17(10-14)21(26)27-2;1-3-23-20-10-9-16(13-18(20)14-22)19-8-5-11-24-21(19)17-7-4-6-15(2)12-17;1-13-10-15(5-7-17(13)21)20-16(4-3-9-22-20)14-6-8-19-18(11-14)23-12-24(19)2;1-13-10-15(5-7-17(13)21)20-16(4-3-9-22-20)14-6-8-18-19(11-14)24(2)12-23-18;1-14-5-3-6-16(11-14)20-17(7-4-10-21-20)15-8-9-19-18(12-15)22-13-23(19)2;1-14-5-3-6-16(11-14)20-17(7-4-10-21-20)15-8-9-18-19(12-15)23(2)13-22-18/h3-11H,1-2H3,(H,24,25);4-14,22-23H,3H2,1-2H3;2*3-12H,1-2H3;2*3-13H,1-2H3/b;22-14+;;;;
InChIKeyGQWAQPRWOCDKTB-MIMHHUEWSA-N
XLogP28.40
TPSA239.48 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms145
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001910.28
LogP ≤ 528.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-methanimidoyl-4-[2-(3-methylphenyl)-3-pyridinyl]aniline;5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1-methylbenzimidazole;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1-methylbenzimidazole;methyl 5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1H-indazole-7-carboxylate;1-methyl-5-[2-(3-methylphenyl)-3-pyridinyl]benzimidazole;1-methyl-6-[2-(3-methylphenyl)-3-pyridinyl]benzimidazole?
The IUPAC name of N-ethyl-2-methanimidoyl-4-[2-(3-methylphenyl)-3-pyridinyl]aniline;5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1-methylbenzimidazole;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1-methylbenzimidazole;methyl 5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1H-indazole-7-carboxylate;1-methyl-5-[2-(3-methylphenyl)-3-pyridinyl]benzimidazole;1-methyl-6-[2-(3-methylphenyl)-3-pyridinyl]benzimidazole (CID 158338355) is N-ethyl-2-methanimidoyl-4-[2-(3-methylphenyl)-3-pyridinyl]aniline;5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1-methylbenzimidazole;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1-methylbenzimidazole;methyl 5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1H-indazole-7-carboxylate;1-methyl-5-[2-(3-methylphenyl)-3-pyridinyl]benzimidazole;1-methyl-6-[2-(3-methylphenyl)-3-pyridinyl]benzimidazole.
What is the SMILES notation for N-ethyl-2-methanimidoyl-4-[2-(3-methylphenyl)-3-pyridinyl]aniline;5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1-methylbenzimidazole;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1-methylbenzimidazole;methyl 5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1H-indazole-7-carboxylate;1-methyl-5-[2-(3-methylphenyl)-3-pyridinyl]benzimidazole;1-methyl-6-[2-(3-methylphenyl)-3-pyridinyl]benzimidazole?
The canonical SMILES for N-ethyl-2-methanimidoyl-4-[2-(3-methylphenyl)-3-pyridinyl]aniline;5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1-methylbenzimidazole;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1-methylbenzimidazole;methyl 5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1H-indazole-7-carboxylate;1-methyl-5-[2-(3-methylphenyl)-3-pyridinyl]benzimidazole;1-methyl-6-[2-(3-methylphenyl)-3-pyridinyl]benzimidazole is COC(=O)c1cc(-c2cccnc2-c2ccc(F)c(C)c2)cc2cn[nH]c12.Cc1cc(-c2ncccc2-c2ccc3c(c2)ncn3C)ccc1F.Cc1cc(-c2ncccc2-c2ccc3ncn(C)c3c2)ccc1F.Cc1cccc(-c2ncccc2-c2ccc3c(c2)ncn3C)c1.Cc1cccc(-c2ncccc2-c2ccc3ncn(C)c3c2)c1.[H]/N=C/c1cc(-c2cccnc2-c2cccc(C)c2)ccc1NCC.
What is the InChIKey of N-ethyl-2-methanimidoyl-4-[2-(3-methylphenyl)-3-pyridinyl]aniline;5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1-methylbenzimidazole;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1-methylbenzimidazole;methyl 5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1H-indazole-7-carboxylate;1-methyl-5-[2-(3-methylphenyl)-3-pyridinyl]benzimidazole;1-methyl-6-[2-(3-methylphenyl)-3-pyridinyl]benzimidazole?
The InChIKey is GQWAQPRWOCDKTB-MIMHHUEWSA-N. The full InChI is InChI=1S/C21H16FN3O2.C21H21N3.2C20H16FN3.2C20H17N3/c1-12-8-13(5-6-18(12)22)19-16(4-3-7-23-19)14-9-15-11-24-25-20(15)17(10-14)21(26)27-2;1-3-23-20-10-9-16(13-18(20)14-22)19-8-5-11-24-21(19)17-7-4-6-15(2)12-17;1-13-10-15(5-7-17(13)21)20-16(4-3-9-22-20)14-6-8-19-18(11-14)23-12-24(19)2;1-13-10-15(5-7-17(13)21)20-16(4-3-9-22-20)14-6-8-18-19(11-14)24(2)12-23-18;1-14-5-3-6-16(11-14)20-17(7-4-10-21-20)15-8-9-19-18(12-15)22-13-23(19)2;1-14-5-3-6-16(11-14)20-17(7-4-10-21-20)15-8-9-18-19(12-15)23(2)13-22-18/h3-11H,1-2H3,(H,24,25);4-14,22-23H,3H2,1-2H3;2*3-12H,1-2H3;2*3-13H,1-2H3/b;22-14+;;;;.
What are the key properties of N-ethyl-2-methanimidoyl-4-[2-(3-methylphenyl)-3-pyridinyl]aniline;5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1-methylbenzimidazole;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1-methylbenzimidazole;methyl 5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1H-indazole-7-carboxylate;1-methyl-5-[2-(3-methylphenyl)-3-pyridinyl]benzimidazole;1-methyl-6-[2-(3-methylphenyl)-3-pyridinyl]benzimidazole?
N-ethyl-2-methanimidoyl-4-[2-(3-methylphenyl)-3-pyridinyl]aniline;5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1-methylbenzimidazole;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1-methylbenzimidazole;methyl 5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1H-indazole-7-carboxylate;1-methyl-5-[2-(3-methylphenyl)-3-pyridinyl]benzimidazole;1-methyl-6-[2-(3-methylphenyl)-3-pyridinyl]benzimidazole has a molecular weight of 1910.28 g/mol, XLogP of 28.40, 16 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-methanimidoyl-4-[2-(3-methylphenyl)-3-pyridinyl]aniline;5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1-methylbenzimidazole;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1-methylbenzimidazole;methyl 5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1H-indazole-7-carboxylate;1-methyl-5-[2-(3-methylphenyl)-3-pyridinyl]benzimidazole;1-methyl-6-[2-(3-methylphenyl)-3-pyridinyl]benzimidazole is sourced from PubChem (CID 158338355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).