2-[1-[4-(6-cyclobutyloxyindazol-1-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid

C24H25F2N3O3 — CID 121447099

IUPAC2-[1-[4-(6-cyclobutyloxyindazol-1-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(c2c(F)cc(-n3ncc4ccc(OC5CCC5)cc43)cc2F)CC1
InChIInChI=1S/C24H25F2N3O3/c25-20-11-17(12-21(26)24(20)28-8-6-15(7-9-28)10-23(30)31)29-22-13-19(32-18-2-1-3-18)5-4-16(22)14-27-29/h4-5,11-15,18H,1-3,6-10H2,(H,30,31)
InChIKeyFYKUCXQMCFMOAV-UHFFFAOYSA-N
MW441.48 g/mol
LogP4.93
Rot. Bonds6

About 2-[1-[4-(6-cyclobutyloxyindazol-1-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid

2-[1-[4-(6-cyclobutyloxyindazol-1-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid (PubChem CID 121447099) has the molecular formula C24H25F2N3O3 and a molecular weight of 441.48 g/mol. Its IUPAC name is 2-[1-[4-(6-cyclobutyloxyindazol-1-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-(6-cyclobutyloxyindazol-1-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid
PubChem CID121447099
Molecular FormulaC24H25F2N3O3
Molecular Weight441.48 g/mol
Exact Mass441.19
IUPAC Name2-[1-[4-(6-cyclobutyloxyindazol-1-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(c2c(F)cc(-n3ncc4ccc(OC5CCC5)cc43)cc2F)CC1
InChIInChI=1S/C24H25F2N3O3/c25-20-11-17(12-21(26)24(20)28-8-6-15(7-9-28)10-23(30)31)29-22-13-19(32-18-2-1-3-18)5-4-16(22)14-27-29/h4-5,11-15,18H,1-3,6-10H2,(H,30,31)
InChIKeyFYKUCXQMCFMOAV-UHFFFAOYSA-N
XLogP4.93
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 54.93
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 2-[1-[4-(6-cyclobutyloxyindazol-1-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[4-(6-cyclobutyloxyindazol-1-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid (CID 121447099) is 2-[1-[4-(6-cyclobutyloxyindazol-1-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-(6-cyclobutyloxyindazol-1-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[4-(6-cyclobutyloxyindazol-1-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(c2c(F)cc(-n3ncc4ccc(OC5CCC5)cc43)cc2F)CC1.
What is the InChIKey of 2-[1-[4-(6-cyclobutyloxyindazol-1-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid?
The InChIKey is FYKUCXQMCFMOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N3O3/c25-20-11-17(12-21(26)24(20)28-8-6-15(7-9-28)10-23(30)31)29-22-13-19(32-18-2-1-3-18)5-4-16(22)14-27-29/h4-5,11-15,18H,1-3,6-10H2,(H,30,31).
What are the key properties of 2-[1-[4-(6-cyclobutyloxyindazol-1-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid?
2-[1-[4-(6-cyclobutyloxyindazol-1-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid has a molecular weight of 441.48 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(6-cyclobutyloxyindazol-1-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 121447099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).