1-[6-(1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]-2-[4-(1H-pyrazol-4-yl)phenyl]ethanamine;2,2,2-trifluoroacetic acid

C23H20F3N7O2 — CID 117074532

IUPAC1-[6-(1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]-2-[4-(1H-pyrazol-4-yl)phenyl]ethanamine;2,2,2-trifluoroacetic acid
SMILESNC(Cc1ccc(-c2cn[nH]c2)cc1)c1nc2ccc(-c3cn[nH]c3)cc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H19N7.C2HF3O2/c22-18(7-13-1-3-14(4-2-13)16-9-23-24-10-16)21-27-19-6-5-15(8-20(19)28-21)17-11-25-26-12-17;3-2(4,5)1(6)7/h1-6,8-12,18H,7,22H2,(H,23,24)(H,25,26)(H,27,28);(H,6,7)
InChIKeyVJYRNGOLLVFBPL-UHFFFAOYSA-N
MW483.45 g/mol
LogP4.22
Rot. Bonds5

About 1-[6-(1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]-2-[4-(1H-pyrazol-4-yl)phenyl]ethanamine;2,2,2-trifluoroacetic acid

1-[6-(1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]-2-[4-(1H-pyrazol-4-yl)phenyl]ethanamine;2,2,2-trifluoroacetic acid (PubChem CID 117074532) has the molecular formula C23H20F3N7O2 and a molecular weight of 483.45 g/mol. Its IUPAC name is 1-[6-(1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]-2-[4-(1H-pyrazol-4-yl)phenyl]ethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[6-(1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]-2-[4-(1H-pyrazol-4-yl)phenyl]ethanamine;2,2,2-trifluoroacetic acid
PubChem CID117074532
Molecular FormulaC23H20F3N7O2
Molecular Weight483.45 g/mol
Exact Mass483.16
IUPAC Name1-[6-(1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]-2-[4-(1H-pyrazol-4-yl)phenyl]ethanamine;2,2,2-trifluoroacetic acid
SMILESNC(Cc1ccc(-c2cn[nH]c2)cc1)c1nc2ccc(-c3cn[nH]c3)cc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H19N7.C2HF3O2/c22-18(7-13-1-3-14(4-2-13)16-9-23-24-10-16)21-27-19-6-5-15(8-20(19)28-21)17-11-25-26-12-17;3-2(4,5)1(6)7/h1-6,8-12,18H,7,22H2,(H,23,24)(H,25,26)(H,27,28);(H,6,7)
InChIKeyVJYRNGOLLVFBPL-UHFFFAOYSA-N
XLogP4.22
TPSA149.36 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.45
LogP ≤ 54.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(2E)-3-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 5292247
4-(3-fluorophenyl)-2-[4-[(E)-2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethenyl]-1H-pyrazol-5-yl]-1H-benzimidazole
CID 154654086
N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine;2,2,2-trifluoroacetic acid
CID 44524180
1-[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(2-phenyltriazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid
CID 44524974
1-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(2-phenyltriazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid
CID 44524978
N-[(2-phenyltriazol-4-yl)methyl]-1-[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid
CID 44524980
1-[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-N-[(2-phenyltriazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid
CID 44524982
N-[(2-phenyltriazol-4-yl)methyl]-1-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid
CID 44524984
1-[4-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(2-phenyltriazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid
CID 44524986
N-[(2-phenyltriazol-4-yl)methyl]-1-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid
CID 44524988
N-[(2-phenyltriazol-4-yl)methyl]-1-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid
CID 44524990
1-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(2-phenyltriazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid
CID 44524994

Frequently Asked Questions

What is the IUPAC name of 1-[6-(1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]-2-[4-(1H-pyrazol-4-yl)phenyl]ethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[6-(1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]-2-[4-(1H-pyrazol-4-yl)phenyl]ethanamine;2,2,2-trifluoroacetic acid (CID 117074532) is 1-[6-(1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]-2-[4-(1H-pyrazol-4-yl)phenyl]ethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[6-(1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]-2-[4-(1H-pyrazol-4-yl)phenyl]ethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[6-(1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]-2-[4-(1H-pyrazol-4-yl)phenyl]ethanamine;2,2,2-trifluoroacetic acid is NC(Cc1ccc(-c2cn[nH]c2)cc1)c1nc2ccc(-c3cn[nH]c3)cc2[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[6-(1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]-2-[4-(1H-pyrazol-4-yl)phenyl]ethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is VJYRNGOLLVFBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7.C2HF3O2/c22-18(7-13-1-3-14(4-2-13)16-9-23-24-10-16)21-27-19-6-5-15(8-20(19)28-21)17-11-25-26-12-17;3-2(4,5)1(6)7/h1-6,8-12,18H,7,22H2,(H,23,24)(H,25,26)(H,27,28);(H,6,7).
What are the key properties of 1-[6-(1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]-2-[4-(1H-pyrazol-4-yl)phenyl]ethanamine;2,2,2-trifluoroacetic acid?
1-[6-(1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]-2-[4-(1H-pyrazol-4-yl)phenyl]ethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 483.45 g/mol, XLogP of 4.22, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]-2-[4-(1H-pyrazol-4-yl)phenyl]ethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117074532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).