2-[1-[5-bromo-1-(4-fluorophenyl)indazol-6-yl]oxypropyl]pyridine-3-carboxylic acid

C22H17BrFN3O3 — CID 67155752

IUPAC2-[1-[5-bromo-1-(4-fluorophenyl)indazol-6-yl]oxypropyl]pyridine-3-carboxylic acid
SMILESCCC(Oc1cc2c(cnn2-c2ccc(F)cc2)cc1Br)c1ncccc1C(=O)O
InChIInChI=1S/C22H17BrFN3O3/c1-2-19(21-16(22(28)29)4-3-9-25-21)30-20-11-18-13(10-17(20)23)12-26-27(18)15-7-5-14(24)6-8-15/h3-12,19H,2H2,1H3,(H,28,29)
InChIKeyXZNREDXQLKNWPK-UHFFFAOYSA-N
MW470.30 g/mol
LogP5.55
Rot. Bonds6

About 2-[1-[5-bromo-1-(4-fluorophenyl)indazol-6-yl]oxypropyl]pyridine-3-carboxylic acid

2-[1-[5-bromo-1-(4-fluorophenyl)indazol-6-yl]oxypropyl]pyridine-3-carboxylic acid (PubChem CID 67155752) has the molecular formula C22H17BrFN3O3 and a molecular weight of 470.30 g/mol. Its IUPAC name is 2-[1-[5-bromo-1-(4-fluorophenyl)indazol-6-yl]oxypropyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[1-[5-bromo-1-(4-fluorophenyl)indazol-6-yl]oxypropyl]pyridine-3-carboxylic acid
PubChem CID67155752
Molecular FormulaC22H17BrFN3O3
Molecular Weight470.30 g/mol
Exact Mass469.04
IUPAC Name2-[1-[5-bromo-1-(4-fluorophenyl)indazol-6-yl]oxypropyl]pyridine-3-carboxylic acid
SMILESCCC(Oc1cc2c(cnn2-c2ccc(F)cc2)cc1Br)c1ncccc1C(=O)O
InChIInChI=1S/C22H17BrFN3O3/c1-2-19(21-16(22(28)29)4-3-9-25-21)30-20-11-18-13(10-17(20)23)12-26-27(18)15-7-5-14(24)6-8-15/h3-12,19H,2H2,1H3,(H,28,29)
InChIKeyXZNREDXQLKNWPK-UHFFFAOYSA-N
XLogP5.55
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.30
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-bromo-1-(4-fluorophenyl)indazol-6-yl]oxypropyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[1-[5-bromo-1-(4-fluorophenyl)indazol-6-yl]oxypropyl]pyridine-3-carboxylic acid (CID 67155752) is 2-[1-[5-bromo-1-(4-fluorophenyl)indazol-6-yl]oxypropyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[1-[5-bromo-1-(4-fluorophenyl)indazol-6-yl]oxypropyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[1-[5-bromo-1-(4-fluorophenyl)indazol-6-yl]oxypropyl]pyridine-3-carboxylic acid is CCC(Oc1cc2c(cnn2-c2ccc(F)cc2)cc1Br)c1ncccc1C(=O)O.
What is the InChIKey of 2-[1-[5-bromo-1-(4-fluorophenyl)indazol-6-yl]oxypropyl]pyridine-3-carboxylic acid?
The InChIKey is XZNREDXQLKNWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrFN3O3/c1-2-19(21-16(22(28)29)4-3-9-25-21)30-20-11-18-13(10-17(20)23)12-26-27(18)15-7-5-14(24)6-8-15/h3-12,19H,2H2,1H3,(H,28,29).
What are the key properties of 2-[1-[5-bromo-1-(4-fluorophenyl)indazol-6-yl]oxypropyl]pyridine-3-carboxylic acid?
2-[1-[5-bromo-1-(4-fluorophenyl)indazol-6-yl]oxypropyl]pyridine-3-carboxylic acid has a molecular weight of 470.30 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-bromo-1-(4-fluorophenyl)indazol-6-yl]oxypropyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 67155752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).