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

C24H22FN5O2 — CID 122198028

IUPAC2-[1-[[4-(6-cyano-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(-c3nc4ccc(C#N)cc4[nH]3)cc2F)c(CC)c1CC(=O)O
InChIInChI=1S/C24H22FN5O2/c1-3-19-17(11-23(31)32)22(4-2)30(29-19)13-16-7-6-15(10-18(16)25)24-27-20-8-5-14(12-26)9-21(20)28-24/h5-10H,3-4,11,13H2,1-2H3,(H,27,28)(H,31,32)
InChIKeyVJAPSHKYDLKWLA-UHFFFAOYSA-N
MW431.47 g/mol
LogP4.24
Rot. Bonds7

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

2-[1-[[4-(6-cyano-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (PubChem CID 122198028) has the molecular formula C24H22FN5O2 and a molecular weight of 431.47 g/mol. Its IUPAC name is 2-[1-[[4-(6-cyano-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-(6-cyano-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
PubChem CID122198028
Molecular FormulaC24H22FN5O2
Molecular Weight431.47 g/mol
Exact Mass431.18
IUPAC Name2-[1-[[4-(6-cyano-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(-c3nc4ccc(C#N)cc4[nH]3)cc2F)c(CC)c1CC(=O)O
InChIInChI=1S/C24H22FN5O2/c1-3-19-17(11-23(31)32)22(4-2)30(29-19)13-16-7-6-15(10-18(16)25)24-27-20-8-5-14(12-26)9-21(20)28-24/h5-10H,3-4,11,13H2,1-2H3,(H,27,28)(H,31,32)
InChIKeyVJAPSHKYDLKWLA-UHFFFAOYSA-N
XLogP4.24
TPSA107.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(6-cyano-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-(6-cyano-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (CID 122198028) is 2-[1-[[4-(6-cyano-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-(6-cyano-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-(6-cyano-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is CCc1nn(Cc2ccc(-c3nc4ccc(C#N)cc4[nH]3)cc2F)c(CC)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-(6-cyano-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The InChIKey is VJAPSHKYDLKWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O2/c1-3-19-17(11-23(31)32)22(4-2)30(29-19)13-16-7-6-15(10-18(16)25)24-27-20-8-5-14(12-26)9-21(20)28-24/h5-10H,3-4,11,13H2,1-2H3,(H,27,28)(H,31,32).
What are the key properties of 2-[1-[[4-(6-cyano-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
2-[1-[[4-(6-cyano-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid has a molecular weight of 431.47 g/mol, XLogP of 4.24, 7 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-diethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 122198028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).