2-(3-tert-butyl-1-methylpyrazol-5-yl)-6-(2,6-difluorophenyl)-1H-benzimidazole;hydrochloride

C21H21ClF2N4 — CID 158679112

IUPAC2-(3-tert-butyl-1-methylpyrazol-5-yl)-6-(2,6-difluorophenyl)-1H-benzimidazole;hydrochloride
SMILESCl.Cn1nc(C(C)(C)C)cc1-c1nc2ccc(-c3c(F)cccc3F)cc2[nH]1
InChIInChI=1S/C21H20F2N4.ClH/c1-21(2,3)18-11-17(27(4)26-18)20-24-15-9-8-12(10-16(15)25-20)19-13(22)6-5-7-14(19)23;/h5-11H,1-4H3,(H,24,25);1H
InChIKeyIEWWVUVPIBYGKN-UHFFFAOYSA-N
MW402.88 g/mol
LogP5.63
Rot. Bonds2

About 2-(3-tert-butyl-1-methylpyrazol-5-yl)-6-(2,6-difluorophenyl)-1H-benzimidazole;hydrochloride

2-(3-tert-butyl-1-methylpyrazol-5-yl)-6-(2,6-difluorophenyl)-1H-benzimidazole;hydrochloride (PubChem CID 158679112) has the molecular formula C21H21ClF2N4 and a molecular weight of 402.88 g/mol. Its IUPAC name is 2-(3-tert-butyl-1-methylpyrazol-5-yl)-6-(2,6-difluorophenyl)-1H-benzimidazole;hydrochloride.

Molecular Properties

Compound Name2-(3-tert-butyl-1-methylpyrazol-5-yl)-6-(2,6-difluorophenyl)-1H-benzimidazole;hydrochloride
PubChem CID158679112
Molecular FormulaC21H21ClF2N4
Molecular Weight402.88 g/mol
Exact Mass402.14
IUPAC Name2-(3-tert-butyl-1-methylpyrazol-5-yl)-6-(2,6-difluorophenyl)-1H-benzimidazole;hydrochloride
SMILESCl.Cn1nc(C(C)(C)C)cc1-c1nc2ccc(-c3c(F)cccc3F)cc2[nH]1
InChIInChI=1S/C21H20F2N4.ClH/c1-21(2,3)18-11-17(27(4)26-18)20-24-15-9-8-12(10-16(15)25-20)19-13(22)6-5-7-14(19)23;/h5-11H,1-4H3,(H,24,25);1H
InChIKeyIEWWVUVPIBYGKN-UHFFFAOYSA-N
XLogP5.63
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.88
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-tert-butyl-1-methylpyrazol-5-yl)-6-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine
CID 136619951
2-(2,6-difluorophenyl)-6-fluoro-1H-benzimidazole
CID 60979328
3-tert-butyl-5-[6-(2-fluorophenyl)-1H-benzimidazol-2-yl]-4-methyl-1,2-oxazole;hydrochloride
CID 157251459
6-tert-butyl-2-[4-(2-fluorophenyl)phenyl]-1H-benzimidazole
CID 52940686
2-(2,6-difluorophenyl)-3-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indole
CID 58200671
6-bromo-2-(2-bromo-6-fluorophenyl)-1H-benzimidazole
CID 114560115
sodium;hydride;2-[1-methyl-3-(1-methylcyclopropyl)pyrazol-5-yl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole
CID 173463962
6-methyl-2-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole
CID 20689909
2-(2-fluoro-6-hydroxyphenyl)-3H-benzimidazol-5-ol
CID 136959757
2-(3-tert-butyl-1-methylpyrazol-5-yl)-4-piperidin-1-yl-6-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine
CID 136510199
6-methyl-2-(3-methylimidazol-4-yl)-1H-benzimidazole
CID 103511214
5-(6-isocyano-1H-benzimidazol-2-yl)-1-methyl-3-(4-phenylphenyl)pyrazol-4-ol
CID 135988793

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-1-methylpyrazol-5-yl)-6-(2,6-difluorophenyl)-1H-benzimidazole;hydrochloride?
The IUPAC name of 2-(3-tert-butyl-1-methylpyrazol-5-yl)-6-(2,6-difluorophenyl)-1H-benzimidazole;hydrochloride (CID 158679112) is 2-(3-tert-butyl-1-methylpyrazol-5-yl)-6-(2,6-difluorophenyl)-1H-benzimidazole;hydrochloride.
What is the SMILES notation for 2-(3-tert-butyl-1-methylpyrazol-5-yl)-6-(2,6-difluorophenyl)-1H-benzimidazole;hydrochloride?
The canonical SMILES for 2-(3-tert-butyl-1-methylpyrazol-5-yl)-6-(2,6-difluorophenyl)-1H-benzimidazole;hydrochloride is Cl.Cn1nc(C(C)(C)C)cc1-c1nc2ccc(-c3c(F)cccc3F)cc2[nH]1.
What is the InChIKey of 2-(3-tert-butyl-1-methylpyrazol-5-yl)-6-(2,6-difluorophenyl)-1H-benzimidazole;hydrochloride?
The InChIKey is IEWWVUVPIBYGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4.ClH/c1-21(2,3)18-11-17(27(4)26-18)20-24-15-9-8-12(10-16(15)25-20)19-13(22)6-5-7-14(19)23;/h5-11H,1-4H3,(H,24,25);1H.
What are the key properties of 2-(3-tert-butyl-1-methylpyrazol-5-yl)-6-(2,6-difluorophenyl)-1H-benzimidazole;hydrochloride?
2-(3-tert-butyl-1-methylpyrazol-5-yl)-6-(2,6-difluorophenyl)-1H-benzimidazole;hydrochloride has a molecular weight of 402.88 g/mol, XLogP of 5.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-1-methylpyrazol-5-yl)-6-(2,6-difluorophenyl)-1H-benzimidazole;hydrochloride is sourced from PubChem (CID 158679112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).