2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

C25H27FN4O2 — CID 122198041

IUPAC2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(-c3nc4ccc(C(C)(C)C)cc4[nH]3)cc2F)c(C)c1CC(=O)O
InChIInChI=1S/C25H27FN4O2/c1-14-19(12-23(31)32)15(2)30(29-14)13-17-7-6-16(10-20(17)26)24-27-21-9-8-18(25(3,4)5)11-22(21)28-24/h6-11H,12-13H2,1-5H3,(H,27,28)(H,31,32)
InChIKeyYWMYRMDBRIKMCE-UHFFFAOYSA-N
MW434.52 g/mol
LogP5.16
Rot. Bonds5

About 2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 122198041) has the molecular formula C25H27FN4O2 and a molecular weight of 434.52 g/mol. Its IUPAC name is 2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID122198041
Molecular FormulaC25H27FN4O2
Molecular Weight434.52 g/mol
Exact Mass434.21
IUPAC Name2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(-c3nc4ccc(C(C)(C)C)cc4[nH]3)cc2F)c(C)c1CC(=O)O
InChIInChI=1S/C25H27FN4O2/c1-14-19(12-23(31)32)15(2)30(29-14)13-17-7-6-16(10-20(17)26)24-27-21-9-8-18(25(3,4)5)11-22(21)28-24/h6-11H,12-13H2,1-5H3,(H,27,28)(H,31,32)
InChIKeyYWMYRMDBRIKMCE-UHFFFAOYSA-N
XLogP5.16
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.52
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-chloro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 66550936
2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 66550940
2-[1-[[4-(6-bromo-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 66550941
2-[1-[[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 66551141
2-[1-[[4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 66551342
2-[1-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 122197971
2-[1-[[4-(1H-benzo[f]benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 122197973
2-[1-[[4-(1H-benzo[f]benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 122197974
2-[3,5-diethyl-1-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 122197975
2-[1-[[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 122197981
2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 122197987

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 122198041) is 2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is Cc1nn(Cc2ccc(-c3nc4ccc(C(C)(C)C)cc4[nH]3)cc2F)c(C)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is YWMYRMDBRIKMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O2/c1-14-19(12-23(31)32)15(2)30(29-14)13-17-7-6-16(10-20(17)26)24-27-21-9-8-18(25(3,4)5)11-22(21)28-24/h6-11H,12-13H2,1-5H3,(H,27,28)(H,31,32).
What are the key properties of 2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 434.52 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 122198041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).