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

C23H21F3N4O2 — CID 122198031

IUPAC2-[1-[[4-(4,5-difluoro-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(-c3nc4c(F)c(F)ccc4[nH]3)cc2F)c(CC)c1CC(=O)O
InChIInChI=1S/C23H21F3N4O2/c1-3-17-14(10-20(31)32)19(4-2)30(29-17)11-13-6-5-12(9-16(13)25)23-27-18-8-7-15(24)21(26)22(18)28-23/h5-9H,3-4,10-11H2,1-2H3,(H,27,28)(H,31,32)
InChIKeyUNYDHYLNOGJEJM-UHFFFAOYSA-N
MW442.44 g/mol
LogP4.64
Rot. Bonds7

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

2-[1-[[4-(4,5-difluoro-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (PubChem CID 122198031) has the molecular formula C23H21F3N4O2 and a molecular weight of 442.44 g/mol. Its IUPAC name is 2-[1-[[4-(4,5-difluoro-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-(4,5-difluoro-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
PubChem CID122198031
Molecular FormulaC23H21F3N4O2
Molecular Weight442.44 g/mol
Exact Mass442.16
IUPAC Name2-[1-[[4-(4,5-difluoro-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(-c3nc4c(F)c(F)ccc4[nH]3)cc2F)c(CC)c1CC(=O)O
InChIInChI=1S/C23H21F3N4O2/c1-3-17-14(10-20(31)32)19(4-2)30(29-17)11-13-6-5-12(9-16(13)25)23-27-18-8-7-15(24)21(26)22(18)28-23/h5-9H,3-4,10-11H2,1-2H3,(H,27,28)(H,31,32)
InChIKeyUNYDHYLNOGJEJM-UHFFFAOYSA-N
XLogP4.64
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(4,5-difluoro-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-(4,5-difluoro-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (CID 122198031) is 2-[1-[[4-(4,5-difluoro-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-(4,5-difluoro-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-(4,5-difluoro-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is CCc1nn(Cc2ccc(-c3nc4c(F)c(F)ccc4[nH]3)cc2F)c(CC)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-(4,5-difluoro-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The InChIKey is UNYDHYLNOGJEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O2/c1-3-17-14(10-20(31)32)19(4-2)30(29-17)11-13-6-5-12(9-16(13)25)23-27-18-8-7-15(24)21(26)22(18)28-23/h5-9H,3-4,10-11H2,1-2H3,(H,27,28)(H,31,32).
What are the key properties of 2-[1-[[4-(4,5-difluoro-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
2-[1-[[4-(4,5-difluoro-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid has a molecular weight of 442.44 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(4,5-difluoro-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 122198031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).