6-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]pyridazine-3-carboxylic acid

C26H23F3N4O4 — CID 138591615

IUPAC6-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(N2CCC3(C=C(c4c(-c5ccccc5OC(F)(F)F)noc4C4CC4)C3)CC2)nn1
InChIInChI=1S/C26H23F3N4O4/c27-26(28,29)36-19-4-2-1-3-17(19)22-21(23(37-32-22)15-5-6-15)16-13-25(14-16)9-11-33(12-10-25)20-8-7-18(24(34)35)30-31-20/h1-4,7-8,13,15H,5-6,9-12,14H2,(H,34,35)
InChIKeyUAPNPCJVWAFKNB-UHFFFAOYSA-N
MW512.49 g/mol
LogP5.68
Rot. Bonds6

About 6-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]pyridazine-3-carboxylic acid

6-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]pyridazine-3-carboxylic acid (PubChem CID 138591615) has the molecular formula C26H23F3N4O4 and a molecular weight of 512.49 g/mol. Its IUPAC name is 6-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]pyridazine-3-carboxylic acid
PubChem CID138591615
Molecular FormulaC26H23F3N4O4
Molecular Weight512.49 g/mol
Exact Mass512.17
IUPAC Name6-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(N2CCC3(C=C(c4c(-c5ccccc5OC(F)(F)F)noc4C4CC4)C3)CC2)nn1
InChIInChI=1S/C26H23F3N4O4/c27-26(28,29)36-19-4-2-1-3-17(19)22-21(23(37-32-22)15-5-6-15)16-13-25(14-16)9-11-33(12-10-25)20-8-7-18(24(34)35)30-31-20/h1-4,7-8,13,15H,5-6,9-12,14H2,(H,34,35)
InChIKeyUAPNPCJVWAFKNB-UHFFFAOYSA-N
XLogP5.68
TPSA101.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.49
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]pyridazine-3-carboxylic acid with MolForge

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Related Compounds

6-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-5-fluoropyridine-3-carboxylic acid
CID 138591741
6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-methoxyquinoline-2-carboxylic acid
CID 138591908
6-[2-[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-ethoxyquinoline-2-carboxylic acid
CID 142582447
6-[2-[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-1-methylindazole-3-carboxylic acid
CID 161361093
6-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-methylpyridine-3-carboxylic acid
CID 138592211
2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octan-1-yl]-1,3-thiazole-4-carboxylic acid
CID 138601960
1-[4-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]cyclopropane-1-carboxylic acid
CID 118422130
5-cyclopropyl-4-[7-(5-methyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)-7-azaspiro[3.5]non-2-en-2-yl]-3-[2-(trifluoromethyl)phenyl]-1,2-oxazole
CID 142582511
6-[4-[2-(trifluoromethoxy)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid
CID 66850153
4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinoline-2-carboxylic acid
CID 162491354
2-[2-[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 138591730
2-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]ethenyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 175987568

Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]pyridazine-3-carboxylic acid?
The IUPAC name of 6-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]pyridazine-3-carboxylic acid (CID 138591615) is 6-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]pyridazine-3-carboxylic acid.
What is the SMILES notation for 6-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]pyridazine-3-carboxylic acid?
The canonical SMILES for 6-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]pyridazine-3-carboxylic acid is O=C(O)c1ccc(N2CCC3(C=C(c4c(-c5ccccc5OC(F)(F)F)noc4C4CC4)C3)CC2)nn1.
What is the InChIKey of 6-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]pyridazine-3-carboxylic acid?
The InChIKey is UAPNPCJVWAFKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O4/c27-26(28,29)36-19-4-2-1-3-17(19)22-21(23(37-32-22)15-5-6-15)16-13-25(14-16)9-11-33(12-10-25)20-8-7-18(24(34)35)30-31-20/h1-4,7-8,13,15H,5-6,9-12,14H2,(H,34,35).
What are the key properties of 6-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]pyridazine-3-carboxylic acid?
6-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]pyridazine-3-carboxylic acid has a molecular weight of 512.49 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]pyridazine-3-carboxylic acid is sourced from PubChem (CID 138591615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).