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

C22H21FN4O3 — CID 122198040

IUPAC2-[1-[[2-fluoro-4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCOc1ccc2nc(-c3ccc(Cn4nc(C)c(CC(=O)O)c4C)c(F)c3)[nH]c2c1
InChIInChI=1S/C22H21FN4O3/c1-12-17(10-21(28)29)13(2)27(26-12)11-15-5-4-14(8-18(15)23)22-24-19-7-6-16(30-3)9-20(19)25-22/h4-9H,10-11H2,1-3H3,(H,24,25)(H,28,29)
InChIKeyRKAKJGFNNBVWGD-UHFFFAOYSA-N
MW408.43 g/mol
LogP3.87
Rot. Bonds6

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

2-[1-[[2-fluoro-4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 122198040) has the molecular formula C22H21FN4O3 and a molecular weight of 408.43 g/mol. Its IUPAC name is 2-[1-[[2-fluoro-4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[2-fluoro-4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID122198040
Molecular FormulaC22H21FN4O3
Molecular Weight408.43 g/mol
Exact Mass408.16
IUPAC Name2-[1-[[2-fluoro-4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCOc1ccc2nc(-c3ccc(Cn4nc(C)c(CC(=O)O)c4C)c(F)c3)[nH]c2c1
InChIInChI=1S/C22H21FN4O3/c1-12-17(10-21(28)29)13(2)27(26-12)11-15-5-4-14(8-18(15)23)22-24-19-7-6-16(30-3)9-20(19)25-22/h4-9H,10-11H2,1-3H3,(H,24,25)(H,28,29)
InChIKeyRKAKJGFNNBVWGD-UHFFFAOYSA-N
XLogP3.87
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-fluoro-4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[2-fluoro-4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 122198040) is 2-[1-[[2-fluoro-4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[2-fluoro-4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[2-fluoro-4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is COc1ccc2nc(-c3ccc(Cn4nc(C)c(CC(=O)O)c4C)c(F)c3)[nH]c2c1.
What is the InChIKey of 2-[1-[[2-fluoro-4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is RKAKJGFNNBVWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3/c1-12-17(10-21(28)29)13(2)27(26-12)11-15-5-4-14(8-18(15)23)22-24-19-7-6-16(30-3)9-20(19)25-22/h4-9H,10-11H2,1-3H3,(H,24,25)(H,28,29).
What are the key properties of 2-[1-[[2-fluoro-4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[[2-fluoro-4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 408.43 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-fluoro-4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 122198040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).