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

C21H18F2N4O2 — CID 122197998

IUPAC2-[1-[[4-(4,5-difluoro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(-c3nc4c(F)c(F)ccc4[nH]3)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C21H18F2N4O2/c1-11-15(9-18(28)29)12(2)27(26-11)10-13-3-5-14(6-4-13)21-24-17-8-7-16(22)19(23)20(17)25-21/h3-8H,9-10H2,1-2H3,(H,24,25)(H,28,29)
InChIKeyMCKWTVIWAFZONV-UHFFFAOYSA-N
MW396.40 g/mol
LogP4.00
Rot. Bonds5

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

2-[1-[[4-(4,5-difluoro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 122197998) has the molecular formula C21H18F2N4O2 and a molecular weight of 396.40 g/mol. Its IUPAC name is 2-[1-[[4-(4,5-difluoro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-(4,5-difluoro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID122197998
Molecular FormulaC21H18F2N4O2
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Name2-[1-[[4-(4,5-difluoro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(-c3nc4c(F)c(F)ccc4[nH]3)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C21H18F2N4O2/c1-11-15(9-18(28)29)12(2)27(26-11)10-13-3-5-14(6-4-13)21-24-17-8-7-16(22)19(23)20(17)25-21/h3-8H,9-10H2,1-2H3,(H,24,25)(H,28,29)
InChIKeyMCKWTVIWAFZONV-UHFFFAOYSA-N
XLogP4.00
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 54.00
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-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-(4,5-difluoro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 122197998) is 2-[1-[[4-(4,5-difluoro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-(4,5-difluoro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-(4,5-difluoro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is Cc1nn(Cc2ccc(-c3nc4c(F)c(F)ccc4[nH]3)cc2)c(C)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-(4,5-difluoro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is MCKWTVIWAFZONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O2/c1-11-15(9-18(28)29)12(2)27(26-11)10-13-3-5-14(6-4-13)21-24-17-8-7-16(22)19(23)20(17)25-21/h3-8H,9-10H2,1-2H3,(H,24,25)(H,28,29).
What are the key properties of 2-[1-[[4-(4,5-difluoro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[[4-(4,5-difluoro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 396.40 g/mol, XLogP of 4.00, 5 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-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 122197998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).