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

C23H22F2N4O2 — CID 122197996

IUPAC2-[1-[[4-(4,5-difluoro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(-c3nc4c(F)c(F)ccc4[nH]3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C23H22F2N4O2/c1-3-17-15(11-20(30)31)19(4-2)29(28-17)12-13-5-7-14(8-6-13)23-26-18-10-9-16(24)21(25)22(18)27-23/h5-10H,3-4,11-12H2,1-2H3,(H,26,27)(H,30,31)
InChIKeyFYBUWQSEDYSKGA-UHFFFAOYSA-N
MW424.45 g/mol
LogP4.50
Rot. Bonds7

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

2-[1-[[4-(4,5-difluoro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (PubChem CID 122197996) has the molecular formula C23H22F2N4O2 and a molecular weight of 424.45 g/mol. Its IUPAC name is 2-[1-[[4-(4,5-difluoro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-(4,5-difluoro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
PubChem CID122197996
Molecular FormulaC23H22F2N4O2
Molecular Weight424.45 g/mol
Exact Mass424.17
IUPAC Name2-[1-[[4-(4,5-difluoro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(-c3nc4c(F)c(F)ccc4[nH]3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C23H22F2N4O2/c1-3-17-15(11-20(30)31)19(4-2)29(28-17)12-13-5-7-14(8-6-13)23-26-18-10-9-16(24)21(25)22(18)27-23/h5-10H,3-4,11-12H2,1-2H3,(H,26,27)(H,30,31)
InChIKeyFYBUWQSEDYSKGA-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-[1-[[4-(4,5-difluoro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-(4,5-difluoro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (CID 122197996) is 2-[1-[[4-(4,5-difluoro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-(4,5-difluoro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-(4,5-difluoro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is CCc1nn(Cc2ccc(-c3nc4c(F)c(F)ccc4[nH]3)cc2)c(CC)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-(4,5-difluoro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The InChIKey is FYBUWQSEDYSKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O2/c1-3-17-15(11-20(30)31)19(4-2)29(28-17)12-13-5-7-14(8-6-13)23-26-18-10-9-16(24)21(25)22(18)27-23/h5-10H,3-4,11-12H2,1-2H3,(H,26,27)(H,30,31).
What are the key properties of 2-[1-[[4-(4,5-difluoro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
2-[1-[[4-(4,5-difluoro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-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-[1-[[4-(4,5-difluoro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 122197996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).