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

C24H24ClFN4O2 — CID 66551342

IUPAC2-[1-[[4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(-c3nc4cc(Cl)c(C)cc4[nH]3)cc2F)c(CC)c1CC(=O)O
InChIInChI=1S/C24H24ClFN4O2/c1-4-19-16(10-23(31)32)22(5-2)30(29-19)12-15-7-6-14(9-18(15)26)24-27-20-8-13(3)17(25)11-21(20)28-24/h6-9,11H,4-5,10,12H2,1-3H3,(H,27,28)(H,31,32)
InChIKeyNJPQGSDHSPCUEN-UHFFFAOYSA-N
MW454.93 g/mol
LogP5.33
Rot. Bonds7

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

2-[1-[[4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (PubChem CID 66551342) has the molecular formula C24H24ClFN4O2 and a molecular weight of 454.93 g/mol. Its IUPAC name is 2-[1-[[4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
PubChem CID66551342
Molecular FormulaC24H24ClFN4O2
Molecular Weight454.93 g/mol
Exact Mass454.16
IUPAC Name2-[1-[[4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(-c3nc4cc(Cl)c(C)cc4[nH]3)cc2F)c(CC)c1CC(=O)O
InChIInChI=1S/C24H24ClFN4O2/c1-4-19-16(10-23(31)32)22(5-2)30(29-19)12-15-7-6-14(9-18(15)26)24-27-20-8-13(3)17(25)11-21(20)28-24/h6-9,11H,4-5,10,12H2,1-3H3,(H,27,28)(H,31,32)
InChIKeyNJPQGSDHSPCUEN-UHFFFAOYSA-N
XLogP5.33
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.93
LogP ≤ 55.33
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-methyl-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (CID 66551342) is 2-[1-[[4-(5-chloro-6-methyl-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-methyl-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is CCc1nn(Cc2ccc(-c3nc4cc(Cl)c(C)cc4[nH]3)cc2F)c(CC)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The InChIKey is NJPQGSDHSPCUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN4O2/c1-4-19-16(10-23(31)32)22(5-2)30(29-19)12-15-7-6-14(9-18(15)26)24-27-20-8-13(3)17(25)11-21(20)28-24/h6-9,11H,4-5,10,12H2,1-3H3,(H,27,28)(H,31,32).
What are the key properties of 2-[1-[[4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
2-[1-[[4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid has a molecular weight of 454.93 g/mol, XLogP of 5.33, 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-methyl-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 66551342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).