6-[6-[2-[6-(6-carboxy-2-pyridinyl)pyridazin-3-yl]-3-pyridinyl]pyridazin-3-yl]pyridine-2-carboxylic acid

C25H15N7O4 — CID 68889296

IUPAC6-[6-[2-[6-(6-carboxy-2-pyridinyl)pyridazin-3-yl]-3-pyridinyl]pyridazin-3-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(-c2ccc(-c3cccnc3-c3ccc(-c4cccc(C(=O)O)n4)nn3)nn2)n1
InChIInChI=1S/C25H15N7O4/c33-24(34)21-7-1-5-16(27-21)18-10-9-15(29-30-18)14-4-3-13-26-23(14)20-12-11-19(31-32-20)17-6-2-8-22(28-17)25(35)36/h1-13H,(H,33,34)(H,35,36)
InChIKeySTSHRNIFJGPRBQ-UHFFFAOYSA-N
MW477.44 g/mol
LogP3.52
Rot. Bonds6

About 6-[6-[2-[6-(6-carboxy-2-pyridinyl)pyridazin-3-yl]-3-pyridinyl]pyridazin-3-yl]pyridine-2-carboxylic acid

6-[6-[2-[6-(6-carboxy-2-pyridinyl)pyridazin-3-yl]-3-pyridinyl]pyridazin-3-yl]pyridine-2-carboxylic acid (PubChem CID 68889296) has the molecular formula C25H15N7O4 and a molecular weight of 477.44 g/mol. Its IUPAC name is 6-[6-[2-[6-(6-carboxy-2-pyridinyl)pyridazin-3-yl]-3-pyridinyl]pyridazin-3-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[6-[2-[6-(6-carboxy-2-pyridinyl)pyridazin-3-yl]-3-pyridinyl]pyridazin-3-yl]pyridine-2-carboxylic acid
PubChem CID68889296
Molecular FormulaC25H15N7O4
Molecular Weight477.44 g/mol
Exact Mass477.12
IUPAC Name6-[6-[2-[6-(6-carboxy-2-pyridinyl)pyridazin-3-yl]-3-pyridinyl]pyridazin-3-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(-c2ccc(-c3cccnc3-c3ccc(-c4cccc(C(=O)O)n4)nn3)nn2)n1
InChIInChI=1S/C25H15N7O4/c33-24(34)21-7-1-5-16(27-21)18-10-9-15(29-30-18)14-4-3-13-26-23(14)20-12-11-19(31-32-20)17-6-2-8-22(28-17)25(35)36/h1-13H,(H,33,34)(H,35,36)
InChIKeySTSHRNIFJGPRBQ-UHFFFAOYSA-N
XLogP3.52
TPSA164.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[2-[6-(6-carboxy-2-pyridinyl)pyridazin-3-yl]-3-pyridinyl]pyridazin-3-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[6-[2-[6-(6-carboxy-2-pyridinyl)pyridazin-3-yl]-3-pyridinyl]pyridazin-3-yl]pyridine-2-carboxylic acid (CID 68889296) is 6-[6-[2-[6-(6-carboxy-2-pyridinyl)pyridazin-3-yl]-3-pyridinyl]pyridazin-3-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[6-[2-[6-(6-carboxy-2-pyridinyl)pyridazin-3-yl]-3-pyridinyl]pyridazin-3-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[6-[2-[6-(6-carboxy-2-pyridinyl)pyridazin-3-yl]-3-pyridinyl]pyridazin-3-yl]pyridine-2-carboxylic acid is O=C(O)c1cccc(-c2ccc(-c3cccnc3-c3ccc(-c4cccc(C(=O)O)n4)nn3)nn2)n1.
What is the InChIKey of 6-[6-[2-[6-(6-carboxy-2-pyridinyl)pyridazin-3-yl]-3-pyridinyl]pyridazin-3-yl]pyridine-2-carboxylic acid?
The InChIKey is STSHRNIFJGPRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15N7O4/c33-24(34)21-7-1-5-16(27-21)18-10-9-15(29-30-18)14-4-3-13-26-23(14)20-12-11-19(31-32-20)17-6-2-8-22(28-17)25(35)36/h1-13H,(H,33,34)(H,35,36).
What are the key properties of 6-[6-[2-[6-(6-carboxy-2-pyridinyl)pyridazin-3-yl]-3-pyridinyl]pyridazin-3-yl]pyridine-2-carboxylic acid?
6-[6-[2-[6-(6-carboxy-2-pyridinyl)pyridazin-3-yl]-3-pyridinyl]pyridazin-3-yl]pyridine-2-carboxylic acid has a molecular weight of 477.44 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[2-[6-(6-carboxy-2-pyridinyl)pyridazin-3-yl]-3-pyridinyl]pyridazin-3-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 68889296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).