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

C22H18FN5O2 — CID 122198025

IUPAC2-[1-[[4-(6-cyano-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(-c3nc4ccc(C#N)cc4[nH]3)cc2F)c(C)c1CC(=O)O
InChIInChI=1S/C22H18FN5O2/c1-12-17(9-21(29)30)13(2)28(27-12)11-16-5-4-15(8-18(16)23)22-25-19-6-3-14(10-24)7-20(19)26-22/h3-8H,9,11H2,1-2H3,(H,25,26)(H,29,30)
InChIKeyYYLHJZIPMAXIAS-UHFFFAOYSA-N
MW403.42 g/mol
LogP3.73
Rot. Bonds5

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

2-[1-[[4-(6-cyano-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 122198025) has the molecular formula C22H18FN5O2 and a molecular weight of 403.42 g/mol. Its IUPAC name is 2-[1-[[4-(6-cyano-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-(6-cyano-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID122198025
Molecular FormulaC22H18FN5O2
Molecular Weight403.42 g/mol
Exact Mass403.14
IUPAC Name2-[1-[[4-(6-cyano-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(-c3nc4ccc(C#N)cc4[nH]3)cc2F)c(C)c1CC(=O)O
InChIInChI=1S/C22H18FN5O2/c1-12-17(9-21(29)30)13(2)28(27-12)11-16-5-4-15(8-18(16)23)22-25-19-6-3-14(10-24)7-20(19)26-22/h3-8H,9,11H2,1-2H3,(H,25,26)(H,29,30)
InChIKeyYYLHJZIPMAXIAS-UHFFFAOYSA-N
XLogP3.73
TPSA107.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-cyano-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-(6-cyano-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 122198025) is 2-[1-[[4-(6-cyano-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-(6-cyano-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-(6-cyano-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is Cc1nn(Cc2ccc(-c3nc4ccc(C#N)cc4[nH]3)cc2F)c(C)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-(6-cyano-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is YYLHJZIPMAXIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O2/c1-12-17(9-21(29)30)13(2)28(27-12)11-16-5-4-15(8-18(16)23)22-25-19-6-3-14(10-24)7-20(19)26-22/h3-8H,9,11H2,1-2H3,(H,25,26)(H,29,30).
What are the key properties of 2-[1-[[4-(6-cyano-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[[4-(6-cyano-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 403.42 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(6-cyano-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 122198025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).