1-[6-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]-2-phenylethanamine;2,2,2-trifluoroacetic acid

C22H22F3N5O2 — CID 117074496

IUPAC1-[6-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]-2-phenylethanamine;2,2,2-trifluoroacetic acid
SMILESCc1n[nH]c(C)c1-c1ccc2nc(C(N)Cc3ccccc3)[nH]c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21N5.C2HF3O2/c1-12-19(13(2)25-24-12)15-8-9-17-18(11-15)23-20(22-17)16(21)10-14-6-4-3-5-7-14;3-2(4,5)1(6)7/h3-9,11,16H,10,21H2,1-2H3,(H,22,23)(H,24,25);(H,6,7)
InChIKeyIYNXFODZAUBJSE-UHFFFAOYSA-N
MW445.45 g/mol
LogP4.45
Rot. Bonds4

About 1-[6-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]-2-phenylethanamine;2,2,2-trifluoroacetic acid

1-[6-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]-2-phenylethanamine;2,2,2-trifluoroacetic acid (PubChem CID 117074496) has the molecular formula C22H22F3N5O2 and a molecular weight of 445.45 g/mol. Its IUPAC name is 1-[6-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]-2-phenylethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[6-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]-2-phenylethanamine;2,2,2-trifluoroacetic acid
PubChem CID117074496
Molecular FormulaC22H22F3N5O2
Molecular Weight445.45 g/mol
Exact Mass445.17
IUPAC Name1-[6-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]-2-phenylethanamine;2,2,2-trifluoroacetic acid
SMILESCc1n[nH]c(C)c1-c1ccc2nc(C(N)Cc3ccccc3)[nH]c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21N5.C2HF3O2/c1-12-19(13(2)25-24-12)15-8-9-17-18(11-15)23-20(22-17)16(21)10-14-6-4-3-5-7-14;3-2(4,5)1(6)7/h3-9,11,16H,10,21H2,1-2H3,(H,22,23)(H,24,25);(H,6,7)
InChIKeyIYNXFODZAUBJSE-UHFFFAOYSA-N
XLogP4.45
TPSA120.68 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 118721009
2-(3,5-Diphenyl-1H-pyrazol-4-yl)-1H-benzoimidazole
CID 821749
(2E)-3-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 5292247
2-(1H-indazol-3-yl)-5-((4-methylpiperazin-1-yl)methyl)-1H-benzo[d]imidazole
CID 136038492
N-(3-(1H-benzo[d]imidazol-2-yl)-1H-indazol-5-yl)-2,2-difluorocyclopropanecarboxamide
CID 136232544
1-(3-(1H-benzo[d]imidazol-2-yl)-1H-indazol-5-yl)-3-cyclopropylurea
CID 136232547
2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 62705036
2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 66550940
2-[3,5-diethyl-1-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 122197975
2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 122197987
2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 122198041
Indazole-benzimidazole, 14
CID 135928481

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]-2-phenylethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[6-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]-2-phenylethanamine;2,2,2-trifluoroacetic acid (CID 117074496) is 1-[6-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]-2-phenylethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[6-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]-2-phenylethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[6-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]-2-phenylethanamine;2,2,2-trifluoroacetic acid is Cc1n[nH]c(C)c1-c1ccc2nc(C(N)Cc3ccccc3)[nH]c2c1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[6-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]-2-phenylethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is IYNXFODZAUBJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5.C2HF3O2/c1-12-19(13(2)25-24-12)15-8-9-17-18(11-15)23-20(22-17)16(21)10-14-6-4-3-5-7-14;3-2(4,5)1(6)7/h3-9,11,16H,10,21H2,1-2H3,(H,22,23)(H,24,25);(H,6,7).
What are the key properties of 1-[6-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]-2-phenylethanamine;2,2,2-trifluoroacetic acid?
1-[6-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]-2-phenylethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 445.45 g/mol, XLogP of 4.45, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]-2-phenylethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117074496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).