(4-chlorophenyl)-[1-ethyl-5-fluoro-6-(1H-pyrazol-4-yl)benzimidazol-2-yl]methanamine;bis(2,2,2-trifluoroacetate)

C23H17ClF7N5O4-2 — CID 117075399

IUPAC(4-chlorophenyl)-[1-ethyl-5-fluoro-6-(1H-pyrazol-4-yl)benzimidazol-2-yl]methanamine;bis(2,2,2-trifluoroacetate)
SMILESCCn1c(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
InChIInChI=1S/C19H17ClFN5.2C2HF3O2/c1-2-26-17-7-14(12-9-23-24-10-12)15(21)8-16(17)25-19(26)18(22)11-3-5-13(20)6-4-11;2*3-2(4,5)1(6)7/h3-10,18H,2,22H2,1H3,(H,23,24);2*(H,6,7)/p-2
InChIKeyAPGGHCAELDRBTA-UHFFFAOYSA-L
MW595.86 g/mol
LogP2.88
Rot. Bonds4

About (4-chlorophenyl)-[1-ethyl-5-fluoro-6-(1H-pyrazol-4-yl)benzimidazol-2-yl]methanamine;bis(2,2,2-trifluoroacetate)

(4-chlorophenyl)-[1-ethyl-5-fluoro-6-(1H-pyrazol-4-yl)benzimidazol-2-yl]methanamine;bis(2,2,2-trifluoroacetate) (PubChem CID 117075399) has the molecular formula C23H17ClF7N5O4-2 and a molecular weight of 595.86 g/mol. Its IUPAC name is (4-chlorophenyl)-[1-ethyl-5-fluoro-6-(1H-pyrazol-4-yl)benzimidazol-2-yl]methanamine;bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Name(4-chlorophenyl)-[1-ethyl-5-fluoro-6-(1H-pyrazol-4-yl)benzimidazol-2-yl]methanamine;bis(2,2,2-trifluoroacetate)
PubChem CID117075399
Molecular FormulaC23H17ClF7N5O4-2
Molecular Weight595.86 g/mol
Exact Mass595.09
IUPAC Name(4-chlorophenyl)-[1-ethyl-5-fluoro-6-(1H-pyrazol-4-yl)benzimidazol-2-yl]methanamine;bis(2,2,2-trifluoroacetate)
SMILESCCn1c(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
InChIInChI=1S/C19H17ClFN5.2C2HF3O2/c1-2-26-17-7-14(12-9-23-24-10-12)15(21)8-16(17)25-19(26)18(22)11-3-5-13(20)6-4-11;2*3-2(4,5)1(6)7/h3-10,18H,2,22H2,1H3,(H,23,24);2*(H,6,7)/p-2
InChIKeyAPGGHCAELDRBTA-UHFFFAOYSA-L
XLogP2.88
TPSA152.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.86
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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 (4-chlorophenyl)-[1-ethyl-5-fluoro-6-(1H-pyrazol-4-yl)benzimidazol-2-yl]methanamine;bis(2,2,2-trifluoroacetate)?
The IUPAC name of (4-chlorophenyl)-[1-ethyl-5-fluoro-6-(1H-pyrazol-4-yl)benzimidazol-2-yl]methanamine;bis(2,2,2-trifluoroacetate) (CID 117075399) is (4-chlorophenyl)-[1-ethyl-5-fluoro-6-(1H-pyrazol-4-yl)benzimidazol-2-yl]methanamine;bis(2,2,2-trifluoroacetate).
What is the SMILES notation for (4-chlorophenyl)-[1-ethyl-5-fluoro-6-(1H-pyrazol-4-yl)benzimidazol-2-yl]methanamine;bis(2,2,2-trifluoroacetate)?
The canonical SMILES for (4-chlorophenyl)-[1-ethyl-5-fluoro-6-(1H-pyrazol-4-yl)benzimidazol-2-yl]methanamine;bis(2,2,2-trifluoroacetate) is 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.
What is the InChIKey of (4-chlorophenyl)-[1-ethyl-5-fluoro-6-(1H-pyrazol-4-yl)benzimidazol-2-yl]methanamine;bis(2,2,2-trifluoroacetate)?
The InChIKey is APGGHCAELDRBTA-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H17ClFN5.2C2HF3O2/c1-2-26-17-7-14(12-9-23-24-10-12)15(21)8-16(17)25-19(26)18(22)11-3-5-13(20)6-4-11;2*3-2(4,5)1(6)7/h3-10,18H,2,22H2,1H3,(H,23,24);2*(H,6,7)/p-2.
What are the key properties of (4-chlorophenyl)-[1-ethyl-5-fluoro-6-(1H-pyrazol-4-yl)benzimidazol-2-yl]methanamine;bis(2,2,2-trifluoroacetate)?
(4-chlorophenyl)-[1-ethyl-5-fluoro-6-(1H-pyrazol-4-yl)benzimidazol-2-yl]methanamine;bis(2,2,2-trifluoroacetate) has a molecular weight of 595.86 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[1-ethyl-5-fluoro-6-(1H-pyrazol-4-yl)benzimidazol-2-yl]methanamine;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 117075399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).