2-[2-[amino-(4-chlorophenyl)methyl]-5-fluoro-6-(1H-pyrazol-4-yl)benzimidazol-1-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetate)

C27H22ClF10N6O6-3 — CID 117075400

IUPAC2-[2-[amino-(4-chlorophenyl)methyl]-5-fluoro-6-(1H-pyrazol-4-yl)benzimidazol-1-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetate)
SMILESCN(C)CCn1c(C(N)c2ccc(Cl)cc2)nc2cc(F)c(-c3cn[nH]c3)cc21.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C21H22ClFN6.3C2HF3O2/c1-28(2)7-8-29-19-9-16(14-11-25-26-12-14)17(23)10-18(19)27-21(29)20(24)13-3-5-15(22)6-4-13;3*3-2(4,5)1(6)7/h3-6,9-12,20H,7-8,24H2,1-2H3,(H,25,26);3*(H,6,7)/p-3
InChIKeyYQLQAESLQHAEPG-UHFFFAOYSA-K
MW751.94 g/mol
LogP1.72
Rot. Bonds6

About 2-[2-[amino-(4-chlorophenyl)methyl]-5-fluoro-6-(1H-pyrazol-4-yl)benzimidazol-1-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetate)

2-[2-[amino-(4-chlorophenyl)methyl]-5-fluoro-6-(1H-pyrazol-4-yl)benzimidazol-1-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetate) (PubChem CID 117075400) has the molecular formula C27H22ClF10N6O6-3 and a molecular weight of 751.94 g/mol. Its IUPAC name is 2-[2-[amino-(4-chlorophenyl)methyl]-5-fluoro-6-(1H-pyrazol-4-yl)benzimidazol-1-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetate).

Molecular Properties

Compound Name2-[2-[amino-(4-chlorophenyl)methyl]-5-fluoro-6-(1H-pyrazol-4-yl)benzimidazol-1-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetate)
PubChem CID117075400
Molecular FormulaC27H22ClF10N6O6-3
Molecular Weight751.94 g/mol
Exact Mass751.11
IUPAC Name2-[2-[amino-(4-chlorophenyl)methyl]-5-fluoro-6-(1H-pyrazol-4-yl)benzimidazol-1-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetate)
SMILESCN(C)CCn1c(C(N)c2ccc(Cl)cc2)nc2cc(F)c(-c3cn[nH]c3)cc21.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C21H22ClFN6.3C2HF3O2/c1-28(2)7-8-29-19-9-16(14-11-25-26-12-14)17(23)10-18(19)27-21(29)20(24)13-3-5-15(22)6-4-13;3*3-2(4,5)1(6)7/h3-6,9-12,20H,7-8,24H2,1-2H3,(H,25,26);3*(H,6,7)/p-3
InChIKeyYQLQAESLQHAEPG-UHFFFAOYSA-K
XLogP1.72
TPSA196.15 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.94
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-(trifluoromethyl)-1H-benzimidazole
CID 122189093
5-[1-[(4-chlorophenyl)methyl]-5-methylimidazol-2-yl]-3-methyl-2H-indazole
CID 169837287
US10035777, Example 34
CID 118864183
1-[6-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]-2-phenylethanamine;2,2,2-trifluoroacetic acid
CID 117074496
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
(1S)-2-(4-chlorophenyl)-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid)
CID 117074611
(1R)-2-(3-fluorophenyl)-1-[6-(1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]ethanamine;2,2,2-trifluoroacetic acid
CID 117074621
(1R)-2-(4-chlorophenyl)-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid)
CID 117074689
(4-chlorophenyl)-(6-pyridin-4-yl-1H-benzimidazol-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid)
CID 117074716
(1R)-2-(4-chlorophenyl)-1-[6-(1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-2-yl]ethanamine;bis(2,2,2-trifluoroacetic acid)
CID 117074732
2-[(2S)-1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)
CID 117074873
1-[(4-chlorophenyl)methyl]-2-[(2S)-1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]-6-pyridin-4-ylbenzimidazole;bis(2,2,2-trifluoroacetic acid)
CID 117074874

Frequently Asked Questions

What is the IUPAC name of 2-[2-[amino-(4-chlorophenyl)methyl]-5-fluoro-6-(1H-pyrazol-4-yl)benzimidazol-1-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetate)?
The IUPAC name of 2-[2-[amino-(4-chlorophenyl)methyl]-5-fluoro-6-(1H-pyrazol-4-yl)benzimidazol-1-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetate) (CID 117075400) is 2-[2-[amino-(4-chlorophenyl)methyl]-5-fluoro-6-(1H-pyrazol-4-yl)benzimidazol-1-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetate).
What is the SMILES notation for 2-[2-[amino-(4-chlorophenyl)methyl]-5-fluoro-6-(1H-pyrazol-4-yl)benzimidazol-1-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetate)?
The canonical SMILES for 2-[2-[amino-(4-chlorophenyl)methyl]-5-fluoro-6-(1H-pyrazol-4-yl)benzimidazol-1-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetate) is CN(C)CCn1c(C(N)c2ccc(Cl)cc2)nc2cc(F)c(-c3cn[nH]c3)cc21.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-[2-[amino-(4-chlorophenyl)methyl]-5-fluoro-6-(1H-pyrazol-4-yl)benzimidazol-1-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetate)?
The InChIKey is YQLQAESLQHAEPG-UHFFFAOYSA-K. The full InChI is InChI=1S/C21H22ClFN6.3C2HF3O2/c1-28(2)7-8-29-19-9-16(14-11-25-26-12-14)17(23)10-18(19)27-21(29)20(24)13-3-5-15(22)6-4-13;3*3-2(4,5)1(6)7/h3-6,9-12,20H,7-8,24H2,1-2H3,(H,25,26);3*(H,6,7)/p-3.
What are the key properties of 2-[2-[amino-(4-chlorophenyl)methyl]-5-fluoro-6-(1H-pyrazol-4-yl)benzimidazol-1-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetate)?
2-[2-[amino-(4-chlorophenyl)methyl]-5-fluoro-6-(1H-pyrazol-4-yl)benzimidazol-1-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetate) has a molecular weight of 751.94 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[amino-(4-chlorophenyl)methyl]-5-fluoro-6-(1H-pyrazol-4-yl)benzimidazol-1-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetate) is sourced from PubChem (CID 117075400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).