6-[4-[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid

C22H18F3N5O4 — CID 169272548

IUPAC6-[4-[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(N2CCN(C(=O)c3cc(-c4cncc(O)c4)cc(C(F)(F)F)c3)CC2)nn1
InChIInChI=1S/C22H18F3N5O4/c23-22(24,25)16-8-13(15-10-17(31)12-26-11-15)7-14(9-16)20(32)30-5-3-29(4-6-30)19-2-1-18(21(33)34)27-28-19/h1-2,7-12,31H,3-6H2,(H,33,34)
InChIKeyMXCQCOQJJXQIRM-UHFFFAOYSA-N
MW473.41 g/mol
LogP2.92
Rot. Bonds4

About 6-[4-[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid

6-[4-[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid (PubChem CID 169272548) has the molecular formula C22H18F3N5O4 and a molecular weight of 473.41 g/mol. Its IUPAC name is 6-[4-[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid
PubChem CID169272548
Molecular FormulaC22H18F3N5O4
Molecular Weight473.41 g/mol
Exact Mass473.13
IUPAC Name6-[4-[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(N2CCN(C(=O)c3cc(-c4cncc(O)c4)cc(C(F)(F)F)c3)CC2)nn1
InChIInChI=1S/C22H18F3N5O4/c23-22(24,25)16-8-13(15-10-17(31)12-26-11-15)7-14(9-16)20(32)30-5-3-29(4-6-30)19-2-1-18(21(33)34)27-28-19/h1-2,7-12,31H,3-6H2,(H,33,34)
InChIKeyMXCQCOQJJXQIRM-UHFFFAOYSA-N
XLogP2.92
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.41
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
The IUPAC name of 6-[4-[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid (CID 169272548) is 6-[4-[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid.
What is the SMILES notation for 6-[4-[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
The canonical SMILES for 6-[4-[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid is O=C(O)c1ccc(N2CCN(C(=O)c3cc(-c4cncc(O)c4)cc(C(F)(F)F)c3)CC2)nn1.
What is the InChIKey of 6-[4-[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
The InChIKey is MXCQCOQJJXQIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O4/c23-22(24,25)16-8-13(15-10-17(31)12-26-11-15)7-14(9-16)20(32)30-5-3-29(4-6-30)19-2-1-18(21(33)34)27-28-19/h1-2,7-12,31H,3-6H2,(H,33,34).
What are the key properties of 6-[4-[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
6-[4-[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid has a molecular weight of 473.41 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid is sourced from PubChem (CID 169272548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).