5-(3-chlorophenyl)-3-(4-methyl-1H-benzimidazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid

C21H16ClF3N4O2 — CID 44528661

IUPAC5-(3-chlorophenyl)-3-(4-methyl-1H-benzimidazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1cccc2[nH]c(-c3cc(-c4cccc(Cl)c4)cnc3N)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C19H15ClN4.C2HF3O2/c1-11-4-2-7-16-17(11)24-19(23-16)15-9-13(10-22-18(15)21)12-5-3-6-14(20)8-12;3-2(4,5)1(6)7/h2-10H,1H3,(H2,21,22)(H,23,24);(H,6,7)
InChIKeyPJRGNUWBCLSLLU-UHFFFAOYSA-N
MW448.83 g/mol
LogP5.47
Rot. Bonds2

About 5-(3-chlorophenyl)-3-(4-methyl-1H-benzimidazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid

5-(3-chlorophenyl)-3-(4-methyl-1H-benzimidazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 44528661) has the molecular formula C21H16ClF3N4O2 and a molecular weight of 448.83 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-3-(4-methyl-1H-benzimidazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(3-chlorophenyl)-3-(4-methyl-1H-benzimidazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID44528661
Molecular FormulaC21H16ClF3N4O2
Molecular Weight448.83 g/mol
Exact Mass448.09
IUPAC Name5-(3-chlorophenyl)-3-(4-methyl-1H-benzimidazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1cccc2[nH]c(-c3cc(-c4cccc(Cl)c4)cnc3N)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C19H15ClN4.C2HF3O2/c1-11-4-2-7-16-17(11)24-19(23-16)15-9-13(10-22-18(15)21)12-5-3-6-14(20)8-12;3-2(4,5)1(6)7/h2-10H,1H3,(H2,21,22)(H,23,24);(H,6,7)
InChIKeyPJRGNUWBCLSLLU-UHFFFAOYSA-N
XLogP5.47
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.83
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid
CID 56960522
[1-[3-(3-chlorophenyl)-5-(4,6-difluoro-1H-benzimidazol-2-yl)-4-pyridinyl]azetidin-3-yl]methanamine
CID 139392693
(3S)-1-[3-(3-chloro-5-fluorophenyl)-5-(4-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]pyrrolidin-3-amine
CID 139392711
1-[1-[3-(3-chloro-5-fluorophenyl)-5-(4,6-difluoro-1H-benzimidazol-2-yl)-4-pyridinyl]azetidin-3-yl]ethanamine
CID 139392904
1-[3-(3-chloro-5-fluorophenyl)-5-(6-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-amine
CID 164627529
6-tert-Butyl-2-[4-(3-chloro-pyridin-2-yl)-piperazin-1-yl]-1H-benzoimidazole
CID 11682182
2-[4-(3-Chloropyridin-2-yl)piperazin-1-yl]-6-trifluoromethyl-1H-benzoimidazole
CID 11710679
N-(1-(5-chloropyridin-2-yl)-1-(3-fluoro-5-(trifluoromethyl)phenyl)-2-phenylethyl)-1H-benzo[d]imidazol-2-amine
CID 16743759
1-[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid
CID 60142335
N-[3-[6-(2-chlorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-4-fluorophenyl]pyrrolidine-1-carboxamide
CID 76317861
N-[3-[6-(3-chlorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-4-fluorophenyl]pyrrolidine-1-carboxamide
CID 76332423
(R)-N-(5-chloro-6-(4-(4-(4-fluorophenyl)-6-(trifluoromethyl)-1H-benzo[d]imidazol-2-yl)-3-methylpiperazin-1-yl)pyridin-3-yl)-2-hydroxyacetamide
CID 11548615

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-3-(4-methyl-1H-benzimidazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(3-chlorophenyl)-3-(4-methyl-1H-benzimidazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid (CID 44528661) is 5-(3-chlorophenyl)-3-(4-methyl-1H-benzimidazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(3-chlorophenyl)-3-(4-methyl-1H-benzimidazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(3-chlorophenyl)-3-(4-methyl-1H-benzimidazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid is Cc1cccc2[nH]c(-c3cc(-c4cccc(Cl)c4)cnc3N)nc12.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(3-chlorophenyl)-3-(4-methyl-1H-benzimidazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is PJRGNUWBCLSLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4.C2HF3O2/c1-11-4-2-7-16-17(11)24-19(23-16)15-9-13(10-22-18(15)21)12-5-3-6-14(20)8-12;3-2(4,5)1(6)7/h2-10H,1H3,(H2,21,22)(H,23,24);(H,6,7).
What are the key properties of 5-(3-chlorophenyl)-3-(4-methyl-1H-benzimidazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid?
5-(3-chlorophenyl)-3-(4-methyl-1H-benzimidazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 448.83 g/mol, XLogP of 5.47, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-3-(4-methyl-1H-benzimidazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44528661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).