4-[5-cyano-4-[[2-fluoro-4-(3-methylimidazol-4-yl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylic acid

C21H21FN6O3 — CID 67478885

IUPAC4-[5-cyano-4-[[2-fluoro-4-(3-methylimidazol-4-yl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylic acid
SMILESCn1cncc1-c1ccc(OCc2cnn(C3CCN(C(=O)O)CC3)c2C#N)c(F)c1
InChIInChI=1S/C21H21FN6O3/c1-26-13-24-11-19(26)14-2-3-20(17(22)8-14)31-12-15-10-25-28(18(15)9-23)16-4-6-27(7-5-16)21(29)30/h2-3,8,10-11,13,16H,4-7,12H2,1H3,(H,29,30)
InChIKeyDKFNYZNGFOCZDL-UHFFFAOYSA-N
MW424.44 g/mol
LogP3.19
Rot. Bonds5

About 4-[5-cyano-4-[[2-fluoro-4-(3-methylimidazol-4-yl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylic acid

4-[5-cyano-4-[[2-fluoro-4-(3-methylimidazol-4-yl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylic acid (PubChem CID 67478885) has the molecular formula C21H21FN6O3 and a molecular weight of 424.44 g/mol. Its IUPAC name is 4-[5-cyano-4-[[2-fluoro-4-(3-methylimidazol-4-yl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-cyano-4-[[2-fluoro-4-(3-methylimidazol-4-yl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylic acid
PubChem CID67478885
Molecular FormulaC21H21FN6O3
Molecular Weight424.44 g/mol
Exact Mass424.17
IUPAC Name4-[5-cyano-4-[[2-fluoro-4-(3-methylimidazol-4-yl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylic acid
SMILESCn1cncc1-c1ccc(OCc2cnn(C3CCN(C(=O)O)CC3)c2C#N)c(F)c1
InChIInChI=1S/C21H21FN6O3/c1-26-13-24-11-19(26)14-2-3-20(17(22)8-14)31-12-15-10-25-28(18(15)9-23)16-4-6-27(7-5-16)21(29)30/h2-3,8,10-11,13,16H,4-7,12H2,1H3,(H,29,30)
InChIKeyDKFNYZNGFOCZDL-UHFFFAOYSA-N
XLogP3.19
TPSA109.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-cyano-4-[[2-fluoro-4-(3-methylimidazol-4-yl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[5-cyano-4-[[2-fluoro-4-(3-methylimidazol-4-yl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylic acid (CID 67478885) is 4-[5-cyano-4-[[2-fluoro-4-(3-methylimidazol-4-yl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[5-cyano-4-[[2-fluoro-4-(3-methylimidazol-4-yl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[5-cyano-4-[[2-fluoro-4-(3-methylimidazol-4-yl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylic acid is Cn1cncc1-c1ccc(OCc2cnn(C3CCN(C(=O)O)CC3)c2C#N)c(F)c1.
What is the InChIKey of 4-[5-cyano-4-[[2-fluoro-4-(3-methylimidazol-4-yl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylic acid?
The InChIKey is DKFNYZNGFOCZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O3/c1-26-13-24-11-19(26)14-2-3-20(17(22)8-14)31-12-15-10-25-28(18(15)9-23)16-4-6-27(7-5-16)21(29)30/h2-3,8,10-11,13,16H,4-7,12H2,1H3,(H,29,30).
What are the key properties of 4-[5-cyano-4-[[2-fluoro-4-(3-methylimidazol-4-yl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylic acid?
4-[5-cyano-4-[[2-fluoro-4-(3-methylimidazol-4-yl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylic acid has a molecular weight of 424.44 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-cyano-4-[[2-fluoro-4-(3-methylimidazol-4-yl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 67478885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).