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

C23H22F2N4O2 — CID 122198029

IUPAC2-[3,5-diethyl-1-[[2-fluoro-4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(-c3nc4ccc(F)cc4[nH]3)cc2F)c(CC)c1CC(=O)O
InChIInChI=1S/C23H22F2N4O2/c1-3-18-16(11-22(30)31)21(4-2)29(28-18)12-14-6-5-13(9-17(14)25)23-26-19-8-7-15(24)10-20(19)27-23/h5-10H,3-4,11-12H2,1-2H3,(H,26,27)(H,30,31)
InChIKeyBIBYXJSLJHQZBC-UHFFFAOYSA-N
MW424.45 g/mol
LogP4.50
Rot. Bonds7

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

2-[3,5-diethyl-1-[[2-fluoro-4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid (PubChem CID 122198029) has the molecular formula C23H22F2N4O2 and a molecular weight of 424.45 g/mol. Its IUPAC name is 2-[3,5-diethyl-1-[[2-fluoro-4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-diethyl-1-[[2-fluoro-4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid
PubChem CID122198029
Molecular FormulaC23H22F2N4O2
Molecular Weight424.45 g/mol
Exact Mass424.17
IUPAC Name2-[3,5-diethyl-1-[[2-fluoro-4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(-c3nc4ccc(F)cc4[nH]3)cc2F)c(CC)c1CC(=O)O
InChIInChI=1S/C23H22F2N4O2/c1-3-18-16(11-22(30)31)21(4-2)29(28-18)12-14-6-5-13(9-17(14)25)23-26-19-8-7-15(24)10-20(19)27-23/h5-10H,3-4,11-12H2,1-2H3,(H,26,27)(H,30,31)
InChIKeyBIBYXJSLJHQZBC-UHFFFAOYSA-N
XLogP4.50
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-diethyl-1-[[2-fluoro-4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3,5-diethyl-1-[[2-fluoro-4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid (CID 122198029) is 2-[3,5-diethyl-1-[[2-fluoro-4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3,5-diethyl-1-[[2-fluoro-4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3,5-diethyl-1-[[2-fluoro-4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid is CCc1nn(Cc2ccc(-c3nc4ccc(F)cc4[nH]3)cc2F)c(CC)c1CC(=O)O.
What is the InChIKey of 2-[3,5-diethyl-1-[[2-fluoro-4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid?
The InChIKey is BIBYXJSLJHQZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O2/c1-3-18-16(11-22(30)31)21(4-2)29(28-18)12-14-6-5-13(9-17(14)25)23-26-19-8-7-15(24)10-20(19)27-23/h5-10H,3-4,11-12H2,1-2H3,(H,26,27)(H,30,31).
What are the key properties of 2-[3,5-diethyl-1-[[2-fluoro-4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid?
2-[3,5-diethyl-1-[[2-fluoro-4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid has a molecular weight of 424.45 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-diethyl-1-[[2-fluoro-4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 122198029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).