4-(2-fluorophenyl)-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carboxylic acid

C22H20FN3O3 — CID 172630896

IUPAC4-(2-fluorophenyl)-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1(c2ccccc2F)CCN(c2cnnc(-c3ccccc3O)c2)CC1
InChIInChI=1S/C22H20FN3O3/c23-18-7-3-2-6-17(18)22(21(28)29)9-11-26(12-10-22)15-13-19(25-24-14-15)16-5-1-4-8-20(16)27/h1-8,13-14,27H,9-12H2,(H,28,29)
InChIKeyBCDPKIUZLMTGHT-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.61
Rot. Bonds4

About 4-(2-fluorophenyl)-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carboxylic acid

4-(2-fluorophenyl)-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carboxylic acid (PubChem CID 172630896) has the molecular formula C22H20FN3O3 and a molecular weight of 393.42 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-(2-fluorophenyl)-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carboxylic acid
PubChem CID172630896
Molecular FormulaC22H20FN3O3
Molecular Weight393.42 g/mol
Exact Mass393.15
IUPAC Name4-(2-fluorophenyl)-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1(c2ccccc2F)CCN(c2cnnc(-c3ccccc3O)c2)CC1
InChIInChI=1S/C22H20FN3O3/c23-18-7-3-2-6-17(18)22(21(28)29)9-11-26(12-10-22)15-13-19(25-24-14-15)16-5-1-4-8-20(16)27/h1-8,13-14,27H,9-12H2,(H,28,29)
InChIKeyBCDPKIUZLMTGHT-UHFFFAOYSA-N
XLogP3.61
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carboxylic acid?
The IUPAC name of 4-(2-fluorophenyl)-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carboxylic acid (CID 172630896) is 4-(2-fluorophenyl)-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-(2-fluorophenyl)-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-(2-fluorophenyl)-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carboxylic acid is O=C(O)C1(c2ccccc2F)CCN(c2cnnc(-c3ccccc3O)c2)CC1.
What is the InChIKey of 4-(2-fluorophenyl)-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carboxylic acid?
The InChIKey is BCDPKIUZLMTGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3/c23-18-7-3-2-6-17(18)22(21(28)29)9-11-26(12-10-22)15-13-19(25-24-14-15)16-5-1-4-8-20(16)27/h1-8,13-14,27H,9-12H2,(H,28,29).
What are the key properties of 4-(2-fluorophenyl)-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carboxylic acid?
4-(2-fluorophenyl)-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carboxylic acid has a molecular weight of 393.42 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 172630896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).