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

C23H21ClF2N4O2 — CID 66551141

IUPAC2-[1-[[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(-c3nc4cc(Cl)c(F)cc4[nH]3)cc2F)c(CC)c1CC(=O)O
InChIInChI=1S/C23H21ClF2N4O2/c1-3-18-14(8-22(31)32)21(4-2)30(29-18)11-13-6-5-12(7-16(13)25)23-27-19-9-15(24)17(26)10-20(19)28-23/h5-7,9-10H,3-4,8,11H2,1-2H3,(H,27,28)(H,31,32)
InChIKeyWRRWIHJVSGKXFS-UHFFFAOYSA-N
MW458.90 g/mol
LogP5.16
Rot. Bonds7

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

2-[1-[[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (PubChem CID 66551141) has the molecular formula C23H21ClF2N4O2 and a molecular weight of 458.90 g/mol. Its IUPAC name is 2-[1-[[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
PubChem CID66551141
Molecular FormulaC23H21ClF2N4O2
Molecular Weight458.90 g/mol
Exact Mass458.13
IUPAC Name2-[1-[[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(-c3nc4cc(Cl)c(F)cc4[nH]3)cc2F)c(CC)c1CC(=O)O
InChIInChI=1S/C23H21ClF2N4O2/c1-3-18-14(8-22(31)32)21(4-2)30(29-18)11-13-6-5-12(7-16(13)25)23-27-19-9-15(24)17(26)10-20(19)28-23/h5-7,9-10H,3-4,8,11H2,1-2H3,(H,27,28)(H,31,32)
InChIKeyWRRWIHJVSGKXFS-UHFFFAOYSA-N
XLogP5.16
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.90
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-diethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (CID 66551141) is 2-[1-[[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-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-diethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is CCc1nn(Cc2ccc(-c3nc4cc(Cl)c(F)cc4[nH]3)cc2F)c(CC)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The InChIKey is WRRWIHJVSGKXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF2N4O2/c1-3-18-14(8-22(31)32)21(4-2)30(29-18)11-13-6-5-12(7-16(13)25)23-27-19-9-15(24)17(26)10-20(19)28-23/h5-7,9-10H,3-4,8,11H2,1-2H3,(H,27,28)(H,31,32).
What are the key properties of 2-[1-[[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
2-[1-[[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid has a molecular weight of 458.90 g/mol, XLogP of 5.16, 7 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-diethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 66551141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).