6-chloro-4-[3-fluoro-2-methyl-4-(oxan-4-yl)anilino]pyridazine-3-carboxylic acid

C17H17ClFN3O3 — CID 175721024

IUPAC6-chloro-4-[3-fluoro-2-methyl-4-(oxan-4-yl)anilino]pyridazine-3-carboxylic acid
SMILESCc1c(Nc2cc(Cl)nnc2C(=O)O)ccc(C2CCOCC2)c1F
InChIInChI=1S/C17H17ClFN3O3/c1-9-12(20-13-8-14(18)21-22-16(13)17(23)24)3-2-11(15(9)19)10-4-6-25-7-5-10/h2-3,8,10H,4-7H2,1H3,(H,20,21)(H,23,24)
InChIKeyZBSAHPRGDCSPHY-UHFFFAOYSA-N
MW365.79 g/mol
LogP3.91
Rot. Bonds4

About 6-chloro-4-[3-fluoro-2-methyl-4-(oxan-4-yl)anilino]pyridazine-3-carboxylic acid

6-chloro-4-[3-fluoro-2-methyl-4-(oxan-4-yl)anilino]pyridazine-3-carboxylic acid (PubChem CID 175721024) has the molecular formula C17H17ClFN3O3 and a molecular weight of 365.79 g/mol. Its IUPAC name is 6-chloro-4-[3-fluoro-2-methyl-4-(oxan-4-yl)anilino]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-4-[3-fluoro-2-methyl-4-(oxan-4-yl)anilino]pyridazine-3-carboxylic acid
PubChem CID175721024
Molecular FormulaC17H17ClFN3O3
Molecular Weight365.79 g/mol
Exact Mass365.09
IUPAC Name6-chloro-4-[3-fluoro-2-methyl-4-(oxan-4-yl)anilino]pyridazine-3-carboxylic acid
SMILESCc1c(Nc2cc(Cl)nnc2C(=O)O)ccc(C2CCOCC2)c1F
InChIInChI=1S/C17H17ClFN3O3/c1-9-12(20-13-8-14(18)21-22-16(13)17(23)24)3-2-11(15(9)19)10-4-6-25-7-5-10/h2-3,8,10H,4-7H2,1H3,(H,20,21)(H,23,24)
InChIKeyZBSAHPRGDCSPHY-UHFFFAOYSA-N
XLogP3.91
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.79
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[3-fluoro-2-methyl-4-(oxan-4-yl)anilino]pyridazine-3-carboxylic acid?
The IUPAC name of 6-chloro-4-[3-fluoro-2-methyl-4-(oxan-4-yl)anilino]pyridazine-3-carboxylic acid (CID 175721024) is 6-chloro-4-[3-fluoro-2-methyl-4-(oxan-4-yl)anilino]pyridazine-3-carboxylic acid.
What is the SMILES notation for 6-chloro-4-[3-fluoro-2-methyl-4-(oxan-4-yl)anilino]pyridazine-3-carboxylic acid?
The canonical SMILES for 6-chloro-4-[3-fluoro-2-methyl-4-(oxan-4-yl)anilino]pyridazine-3-carboxylic acid is Cc1c(Nc2cc(Cl)nnc2C(=O)O)ccc(C2CCOCC2)c1F.
What is the InChIKey of 6-chloro-4-[3-fluoro-2-methyl-4-(oxan-4-yl)anilino]pyridazine-3-carboxylic acid?
The InChIKey is ZBSAHPRGDCSPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3O3/c1-9-12(20-13-8-14(18)21-22-16(13)17(23)24)3-2-11(15(9)19)10-4-6-25-7-5-10/h2-3,8,10H,4-7H2,1H3,(H,20,21)(H,23,24).
What are the key properties of 6-chloro-4-[3-fluoro-2-methyl-4-(oxan-4-yl)anilino]pyridazine-3-carboxylic acid?
6-chloro-4-[3-fluoro-2-methyl-4-(oxan-4-yl)anilino]pyridazine-3-carboxylic acid has a molecular weight of 365.79 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[3-fluoro-2-methyl-4-(oxan-4-yl)anilino]pyridazine-3-carboxylic acid is sourced from PubChem (CID 175721024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).