4-[4-(6-cyclobutyloxyindazol-1-yl)-2,6-difluoro-N-methylanilino]butanoic acid

C22H23F2N3O3 — CID 121447549

IUPAC4-[4-(6-cyclobutyloxyindazol-1-yl)-2,6-difluoro-N-methylanilino]butanoic acid
SMILESCN(CCCC(=O)O)c1c(F)cc(-n2ncc3ccc(OC4CCC4)cc32)cc1F
InChIInChI=1S/C22H23F2N3O3/c1-26(9-3-6-21(28)29)22-18(23)10-15(11-19(22)24)27-20-12-17(30-16-4-2-5-16)8-7-14(20)13-25-27/h7-8,10-13,16H,2-6,9H2,1H3,(H,28,29)
InChIKeyYWHIYVRYCLQLIO-UHFFFAOYSA-N
MW415.44 g/mol
LogP4.54
Rot. Bonds8

About 4-[4-(6-cyclobutyloxyindazol-1-yl)-2,6-difluoro-N-methylanilino]butanoic acid

4-[4-(6-cyclobutyloxyindazol-1-yl)-2,6-difluoro-N-methylanilino]butanoic acid (PubChem CID 121447549) has the molecular formula C22H23F2N3O3 and a molecular weight of 415.44 g/mol. Its IUPAC name is 4-[4-(6-cyclobutyloxyindazol-1-yl)-2,6-difluoro-N-methylanilino]butanoic acid.

Molecular Properties

Compound Name4-[4-(6-cyclobutyloxyindazol-1-yl)-2,6-difluoro-N-methylanilino]butanoic acid
PubChem CID121447549
Molecular FormulaC22H23F2N3O3
Molecular Weight415.44 g/mol
Exact Mass415.17
IUPAC Name4-[4-(6-cyclobutyloxyindazol-1-yl)-2,6-difluoro-N-methylanilino]butanoic acid
SMILESCN(CCCC(=O)O)c1c(F)cc(-n2ncc3ccc(OC4CCC4)cc32)cc1F
InChIInChI=1S/C22H23F2N3O3/c1-26(9-3-6-21(28)29)22-18(23)10-15(11-19(22)24)27-20-12-17(30-16-4-2-5-16)8-7-14(20)13-25-27/h7-8,10-13,16H,2-6,9H2,1H3,(H,28,29)
InChIKeyYWHIYVRYCLQLIO-UHFFFAOYSA-N
XLogP4.54
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-cyclobutyloxyindazol-1-yl)-2,6-difluoro-N-methylanilino]butanoic acid?
The IUPAC name of 4-[4-(6-cyclobutyloxyindazol-1-yl)-2,6-difluoro-N-methylanilino]butanoic acid (CID 121447549) is 4-[4-(6-cyclobutyloxyindazol-1-yl)-2,6-difluoro-N-methylanilino]butanoic acid.
What is the SMILES notation for 4-[4-(6-cyclobutyloxyindazol-1-yl)-2,6-difluoro-N-methylanilino]butanoic acid?
The canonical SMILES for 4-[4-(6-cyclobutyloxyindazol-1-yl)-2,6-difluoro-N-methylanilino]butanoic acid is CN(CCCC(=O)O)c1c(F)cc(-n2ncc3ccc(OC4CCC4)cc32)cc1F.
What is the InChIKey of 4-[4-(6-cyclobutyloxyindazol-1-yl)-2,6-difluoro-N-methylanilino]butanoic acid?
The InChIKey is YWHIYVRYCLQLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O3/c1-26(9-3-6-21(28)29)22-18(23)10-15(11-19(22)24)27-20-12-17(30-16-4-2-5-16)8-7-14(20)13-25-27/h7-8,10-13,16H,2-6,9H2,1H3,(H,28,29).
What are the key properties of 4-[4-(6-cyclobutyloxyindazol-1-yl)-2,6-difluoro-N-methylanilino]butanoic acid?
4-[4-(6-cyclobutyloxyindazol-1-yl)-2,6-difluoro-N-methylanilino]butanoic acid has a molecular weight of 415.44 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-cyclobutyloxyindazol-1-yl)-2,6-difluoro-N-methylanilino]butanoic acid is sourced from PubChem (CID 121447549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).