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

C24H25FN4O3 — CID 122198023

IUPAC2-[3,5-diethyl-1-[[2-fluoro-4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(-c3nc4ccc(OC)cc4[nH]3)cc2F)c(CC)c1CC(=O)O
InChIInChI=1S/C24H25FN4O3/c1-4-19-17(12-23(30)31)22(5-2)29(28-19)13-15-7-6-14(10-18(15)25)24-26-20-9-8-16(32-3)11-21(20)27-24/h6-11H,4-5,12-13H2,1-3H3,(H,26,27)(H,30,31)
InChIKeyBOZFCNNCFWUBEA-UHFFFAOYSA-N
MW436.49 g/mol
LogP4.37
Rot. Bonds8

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

2-[3,5-diethyl-1-[[2-fluoro-4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid (PubChem CID 122198023) has the molecular formula C24H25FN4O3 and a molecular weight of 436.49 g/mol. Its IUPAC name is 2-[3,5-diethyl-1-[[2-fluoro-4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-diethyl-1-[[2-fluoro-4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid
PubChem CID122198023
Molecular FormulaC24H25FN4O3
Molecular Weight436.49 g/mol
Exact Mass436.19
IUPAC Name2-[3,5-diethyl-1-[[2-fluoro-4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(-c3nc4ccc(OC)cc4[nH]3)cc2F)c(CC)c1CC(=O)O
InChIInChI=1S/C24H25FN4O3/c1-4-19-17(12-23(30)31)22(5-2)29(28-19)13-15-7-6-14(10-18(15)25)24-26-20-9-8-16(32-3)11-21(20)27-24/h6-11H,4-5,12-13H2,1-3H3,(H,26,27)(H,30,31)
InChIKeyBOZFCNNCFWUBEA-UHFFFAOYSA-N
XLogP4.37
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-diethyl-1-[[2-fluoro-4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3,5-diethyl-1-[[2-fluoro-4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid (CID 122198023) is 2-[3,5-diethyl-1-[[2-fluoro-4-(6-methoxy-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-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3,5-diethyl-1-[[2-fluoro-4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid is CCc1nn(Cc2ccc(-c3nc4ccc(OC)cc4[nH]3)cc2F)c(CC)c1CC(=O)O.
What is the InChIKey of 2-[3,5-diethyl-1-[[2-fluoro-4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid?
The InChIKey is BOZFCNNCFWUBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O3/c1-4-19-17(12-23(30)31)22(5-2)29(28-19)13-15-7-6-14(10-18(15)25)24-26-20-9-8-16(32-3)11-21(20)27-24/h6-11H,4-5,12-13H2,1-3H3,(H,26,27)(H,30,31).
What are the key properties of 2-[3,5-diethyl-1-[[2-fluoro-4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid?
2-[3,5-diethyl-1-[[2-fluoro-4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid has a molecular weight of 436.49 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-diethyl-1-[[2-fluoro-4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 122198023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).