4-[1-(3,5-dibromo-2H-indazol-7-yl)ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid

C22H22Br2FN3O3 — CID 67403820

IUPAC4-[1-(3,5-dibromo-2H-indazol-7-yl)ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
SMILESCC(OCC1(c2ccc(F)cc2)CCN(C(=O)O)CC1)c1cc(Br)cc2c(Br)[nH]nc12
InChIInChI=1S/C22H22Br2FN3O3/c1-13(17-10-15(23)11-18-19(17)26-27-20(18)24)31-12-22(14-2-4-16(25)5-3-14)6-8-28(9-7-22)21(29)30/h2-5,10-11,13H,6-9,12H2,1H3,(H,26,27)(H,29,30)
InChIKeySILUKZSKLITPIJ-UHFFFAOYSA-N
MW555.24 g/mol
LogP6.02
Rot. Bonds5

About 4-[1-(3,5-dibromo-2H-indazol-7-yl)ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid

4-[1-(3,5-dibromo-2H-indazol-7-yl)ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid (PubChem CID 67403820) has the molecular formula C22H22Br2FN3O3 and a molecular weight of 555.24 g/mol. Its IUPAC name is 4-[1-(3,5-dibromo-2H-indazol-7-yl)ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-(3,5-dibromo-2H-indazol-7-yl)ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
PubChem CID67403820
Molecular FormulaC22H22Br2FN3O3
Molecular Weight555.24 g/mol
Exact Mass553.00
IUPAC Name4-[1-(3,5-dibromo-2H-indazol-7-yl)ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
SMILESCC(OCC1(c2ccc(F)cc2)CCN(C(=O)O)CC1)c1cc(Br)cc2c(Br)[nH]nc12
InChIInChI=1S/C22H22Br2FN3O3/c1-13(17-10-15(23)11-18-19(17)26-27-20(18)24)31-12-22(14-2-4-16(25)5-3-14)6-8-28(9-7-22)21(29)30/h2-5,10-11,13H,6-9,12H2,1H3,(H,26,27)(H,29,30)
InChIKeySILUKZSKLITPIJ-UHFFFAOYSA-N
XLogP6.02
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.24
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,5-dibromo-2H-indazol-7-yl)ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-[1-(3,5-dibromo-2H-indazol-7-yl)ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid (CID 67403820) is 4-[1-(3,5-dibromo-2H-indazol-7-yl)ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[1-(3,5-dibromo-2H-indazol-7-yl)ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-[1-(3,5-dibromo-2H-indazol-7-yl)ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid is CC(OCC1(c2ccc(F)cc2)CCN(C(=O)O)CC1)c1cc(Br)cc2c(Br)[nH]nc12.
What is the InChIKey of 4-[1-(3,5-dibromo-2H-indazol-7-yl)ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid?
The InChIKey is SILUKZSKLITPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Br2FN3O3/c1-13(17-10-15(23)11-18-19(17)26-27-20(18)24)31-12-22(14-2-4-16(25)5-3-14)6-8-28(9-7-22)21(29)30/h2-5,10-11,13H,6-9,12H2,1H3,(H,26,27)(H,29,30).
What are the key properties of 4-[1-(3,5-dibromo-2H-indazol-7-yl)ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid?
4-[1-(3,5-dibromo-2H-indazol-7-yl)ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid has a molecular weight of 555.24 g/mol, XLogP of 6.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,5-dibromo-2H-indazol-7-yl)ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 67403820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).