4-methyl-5-[2-[6-[[4-(trifluoromethoxy)phenyl]methyl]oxan-2-yl]ethylamino]pyridazine-3-carboxylic acid

C21H24F3N3O4 — CID 123726792

IUPAC4-methyl-5-[2-[6-[[4-(trifluoromethoxy)phenyl]methyl]oxan-2-yl]ethylamino]pyridazine-3-carboxylic acid
SMILESCc1c(NCCC2CCCC(Cc3ccc(OC(F)(F)F)cc3)O2)cnnc1C(=O)O
InChIInChI=1S/C21H24F3N3O4/c1-13-18(12-26-27-19(13)20(28)29)25-10-9-15-3-2-4-17(30-15)11-14-5-7-16(8-6-14)31-21(22,23)24/h5-8,12,15,17H,2-4,9-11H2,1H3,(H,25,27)(H,28,29)
InChIKeyYIKUBDFYSSMVMG-UHFFFAOYSA-N
MW439.43 g/mol
LogP4.36
Rot. Bonds8

About 4-methyl-5-[2-[6-[[4-(trifluoromethoxy)phenyl]methyl]oxan-2-yl]ethylamino]pyridazine-3-carboxylic acid

4-methyl-5-[2-[6-[[4-(trifluoromethoxy)phenyl]methyl]oxan-2-yl]ethylamino]pyridazine-3-carboxylic acid (PubChem CID 123726792) has the molecular formula C21H24F3N3O4 and a molecular weight of 439.43 g/mol. Its IUPAC name is 4-methyl-5-[2-[6-[[4-(trifluoromethoxy)phenyl]methyl]oxan-2-yl]ethylamino]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-5-[2-[6-[[4-(trifluoromethoxy)phenyl]methyl]oxan-2-yl]ethylamino]pyridazine-3-carboxylic acid
PubChem CID123726792
Molecular FormulaC21H24F3N3O4
Molecular Weight439.43 g/mol
Exact Mass439.17
IUPAC Name4-methyl-5-[2-[6-[[4-(trifluoromethoxy)phenyl]methyl]oxan-2-yl]ethylamino]pyridazine-3-carboxylic acid
SMILESCc1c(NCCC2CCCC(Cc3ccc(OC(F)(F)F)cc3)O2)cnnc1C(=O)O
InChIInChI=1S/C21H24F3N3O4/c1-13-18(12-26-27-19(13)20(28)29)25-10-9-15-3-2-4-17(30-15)11-14-5-7-16(8-6-14)31-21(22,23)24/h5-8,12,15,17H,2-4,9-11H2,1H3,(H,25,27)(H,28,29)
InChIKeyYIKUBDFYSSMVMG-UHFFFAOYSA-N
XLogP4.36
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[2-[6-[[4-(trifluoromethoxy)phenyl]methyl]oxan-2-yl]ethylamino]pyridazine-3-carboxylic acid?
The IUPAC name of 4-methyl-5-[2-[6-[[4-(trifluoromethoxy)phenyl]methyl]oxan-2-yl]ethylamino]pyridazine-3-carboxylic acid (CID 123726792) is 4-methyl-5-[2-[6-[[4-(trifluoromethoxy)phenyl]methyl]oxan-2-yl]ethylamino]pyridazine-3-carboxylic acid.
What is the SMILES notation for 4-methyl-5-[2-[6-[[4-(trifluoromethoxy)phenyl]methyl]oxan-2-yl]ethylamino]pyridazine-3-carboxylic acid?
The canonical SMILES for 4-methyl-5-[2-[6-[[4-(trifluoromethoxy)phenyl]methyl]oxan-2-yl]ethylamino]pyridazine-3-carboxylic acid is Cc1c(NCCC2CCCC(Cc3ccc(OC(F)(F)F)cc3)O2)cnnc1C(=O)O.
What is the InChIKey of 4-methyl-5-[2-[6-[[4-(trifluoromethoxy)phenyl]methyl]oxan-2-yl]ethylamino]pyridazine-3-carboxylic acid?
The InChIKey is YIKUBDFYSSMVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O4/c1-13-18(12-26-27-19(13)20(28)29)25-10-9-15-3-2-4-17(30-15)11-14-5-7-16(8-6-14)31-21(22,23)24/h5-8,12,15,17H,2-4,9-11H2,1H3,(H,25,27)(H,28,29).
What are the key properties of 4-methyl-5-[2-[6-[[4-(trifluoromethoxy)phenyl]methyl]oxan-2-yl]ethylamino]pyridazine-3-carboxylic acid?
4-methyl-5-[2-[6-[[4-(trifluoromethoxy)phenyl]methyl]oxan-2-yl]ethylamino]pyridazine-3-carboxylic acid has a molecular weight of 439.43 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[2-[6-[[4-(trifluoromethoxy)phenyl]methyl]oxan-2-yl]ethylamino]pyridazine-3-carboxylic acid is sourced from PubChem (CID 123726792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).