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

C21H18FN5O4 — CID 169272864

IUPAC6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(N2CCN(C(=O)c3ccc(-c4cncc(O)c4)c(F)c3)CC2)nn1
InChIInChI=1S/C21H18FN5O4/c22-17-10-13(1-2-16(17)14-9-15(28)12-23-11-14)20(29)27-7-5-26(6-8-27)19-4-3-18(21(30)31)24-25-19/h1-4,9-12,28H,5-8H2,(H,30,31)
InChIKeyQOHSAXUSFAHQFX-UHFFFAOYSA-N
MW423.40 g/mol
LogP2.04
Rot. Bonds4

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

6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid (PubChem CID 169272864) has the molecular formula C21H18FN5O4 and a molecular weight of 423.40 g/mol. Its IUPAC name is 6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid
PubChem CID169272864
Molecular FormulaC21H18FN5O4
Molecular Weight423.40 g/mol
Exact Mass423.13
IUPAC Name6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(N2CCN(C(=O)c3ccc(-c4cncc(O)c4)c(F)c3)CC2)nn1
InChIInChI=1S/C21H18FN5O4/c22-17-10-13(1-2-16(17)14-9-15(28)12-23-11-14)20(29)27-7-5-26(6-8-27)19-4-3-18(21(30)31)24-25-19/h1-4,9-12,28H,5-8H2,(H,30,31)
InChIKeyQOHSAXUSFAHQFX-UHFFFAOYSA-N
XLogP2.04
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
The IUPAC name of 6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid (CID 169272864) is 6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid.
What is the SMILES notation for 6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
The canonical SMILES for 6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid is O=C(O)c1ccc(N2CCN(C(=O)c3ccc(-c4cncc(O)c4)c(F)c3)CC2)nn1.
What is the InChIKey of 6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
The InChIKey is QOHSAXUSFAHQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O4/c22-17-10-13(1-2-16(17)14-9-15(28)12-23-11-14)20(29)27-7-5-26(6-8-27)19-4-3-18(21(30)31)24-25-19/h1-4,9-12,28H,5-8H2,(H,30,31).
What are the key properties of 6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid has a molecular weight of 423.40 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid is sourced from PubChem (CID 169272864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).