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

C21H17ClF2N4O2 — CID 122198045

IUPAC2-[1-[[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(-c3nc4cc(Cl)c(F)cc4[nH]3)cc2F)c(C)c1CC(=O)O
InChIInChI=1S/C21H17ClF2N4O2/c1-10-14(6-20(29)30)11(2)28(27-10)9-13-4-3-12(5-16(13)23)21-25-18-7-15(22)17(24)8-19(18)26-21/h3-5,7-8H,6,9H2,1-2H3,(H,25,26)(H,29,30)
InChIKeyZBJXNVVFUVBNIT-UHFFFAOYSA-N
MW430.84 g/mol
LogP4.65
Rot. Bonds5

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

2-[1-[[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 122198045) has the molecular formula C21H17ClF2N4O2 and a molecular weight of 430.84 g/mol. Its IUPAC name is 2-[1-[[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID122198045
Molecular FormulaC21H17ClF2N4O2
Molecular Weight430.84 g/mol
Exact Mass430.10
IUPAC Name2-[1-[[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(-c3nc4cc(Cl)c(F)cc4[nH]3)cc2F)c(C)c1CC(=O)O
InChIInChI=1S/C21H17ClF2N4O2/c1-10-14(6-20(29)30)11(2)28(27-10)9-13-4-3-12(5-16(13)23)21-25-18-7-15(22)17(24)8-19(18)26-21/h3-5,7-8H,6,9H2,1-2H3,(H,25,26)(H,29,30)
InChIKeyZBJXNVVFUVBNIT-UHFFFAOYSA-N
XLogP4.65
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.84
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 61294269
2-[1-[[4-[[(3,4-dichlorophenyl)-hydroxymethyl]amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 163509890
2-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 79149652
2-[2-(3,4-difluorophenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
CID 135970714
2-(3-chloro-4-fluorophenyl)-5,6-dimethyl-1H-benzimidazole
CID 82880012
2-[1-[[2-fluoro-4-[(5-fluoro-1-methylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 86766379
2-[1-[[4-(1H-benzo[f]benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 122197974
2-[1-[[2-chloro-4-(2-oxo-2-phenylmethoxyethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 58071810
2-(3-bromo-4-chlorophenyl)-6-fluoro-1H-benzimidazole-5-carboxylic acid
CID 107989457
2-[3,5-dimethyl-1-[[3-[6-(trifluoromethyl)-1H-indol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 122198054
2-[1-[[4-[(1-butyl-5-fluoroindole-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 86766382
5-bromo-2-(3-chloro-4-methylphenyl)-6-fluoro-1H-benzimidazole
CID 79631508

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 122198045) is 2-[1-[[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is Cc1nn(Cc2ccc(-c3nc4cc(Cl)c(F)cc4[nH]3)cc2F)c(C)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is ZBJXNVVFUVBNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N4O2/c1-10-14(6-20(29)30)11(2)28(27-10)9-13-4-3-12(5-16(13)23)21-25-18-7-15(22)17(24)8-19(18)26-21/h3-5,7-8H,6,9H2,1-2H3,(H,25,26)(H,29,30).
What are the key properties of 2-[1-[[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 430.84 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 122198045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).