6-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-4-propan-2-yloxyquinoline-2-carboxylic acid

C35H34F3N3O5 — CID 142581912

IUPAC6-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-4-propan-2-yloxyquinoline-2-carboxylic acid
SMILESCC(C)Oc1cc(C(=O)O)nc2ccc(N3CCC4(CC3)CC(=Cc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)cc12
InChIInChI=1S/C35H34F3N3O5/c1-20(2)44-30-17-28(33(42)43)39-27-10-9-23(16-25(27)30)41-13-11-34(12-14-41)18-21(19-34)15-26-31(40-46-32(26)22-7-8-22)24-5-3-4-6-29(24)45-35(36,37)38/h3-6,9-10,15-17,20,22H,7-8,11-14,18-19H2,1-2H3,(H,42,43)
InChIKeyKWRYAEHKTNCAQR-UHFFFAOYSA-N
MW633.67 g/mol
LogP8.62
Rot. Bonds8

About 6-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-4-propan-2-yloxyquinoline-2-carboxylic acid

6-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-4-propan-2-yloxyquinoline-2-carboxylic acid (PubChem CID 142581912) has the molecular formula C35H34F3N3O5 and a molecular weight of 633.67 g/mol. Its IUPAC name is 6-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-4-propan-2-yloxyquinoline-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-4-propan-2-yloxyquinoline-2-carboxylic acid
PubChem CID142581912
Molecular FormulaC35H34F3N3O5
Molecular Weight633.67 g/mol
Exact Mass633.25
IUPAC Name6-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-4-propan-2-yloxyquinoline-2-carboxylic acid
SMILESCC(C)Oc1cc(C(=O)O)nc2ccc(N3CCC4(CC3)CC(=Cc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)cc12
InChIInChI=1S/C35H34F3N3O5/c1-20(2)44-30-17-28(33(42)43)39-27-10-9-23(16-25(27)30)41-13-11-34(12-14-41)18-21(19-34)15-26-31(40-46-32(26)22-7-8-22)24-5-3-4-6-29(24)45-35(36,37)38/h3-6,9-10,15-17,20,22H,7-8,11-14,18-19H2,1-2H3,(H,42,43)
InChIKeyKWRYAEHKTNCAQR-UHFFFAOYSA-N
XLogP8.62
TPSA97.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.67
LogP ≤ 58.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-4-propan-2-yloxyquinoline-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

5-cyclopropyl-4-[[7-(1,2,3,4-tetrahydroisoquinolin-6-yl)-7-azaspiro[3.5]nonan-2-ylidene]methyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
CID 150324933
6-[2-[[5-cyclopropyl-3-(dicyclopropylmethyl)-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid
CID 162491415
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
6-[3-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]-4-methoxyquinoline-2-carboxylic acid
CID 155090992
6-[6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-methoxyquinoline-2-carboxylic acid
CID 155090854
4-cyclobutyloxy-6-[3-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]quinoline-2-carboxylic acid
CID 155090852
6-[2-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]-4-(2-hydroxypropyl)quinoline-2-carboxylic acid
CID 162491344
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-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-1-methylindole-3-carboxylic acid
CID 142581778
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
[4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinolin-2-yl]-pyrrolidin-1-ylmethanone
CID 162491301
6-[6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-ethoxyquinoline-2-carboxylic acid
CID 142582343

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-4-propan-2-yloxyquinoline-2-carboxylic acid?
The IUPAC name of 6-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-4-propan-2-yloxyquinoline-2-carboxylic acid (CID 142581912) is 6-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-4-propan-2-yloxyquinoline-2-carboxylic acid.
What is the SMILES notation for 6-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-4-propan-2-yloxyquinoline-2-carboxylic acid?
The canonical SMILES for 6-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-4-propan-2-yloxyquinoline-2-carboxylic acid is CC(C)Oc1cc(C(=O)O)nc2ccc(N3CCC4(CC3)CC(=Cc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)cc12.
What is the InChIKey of 6-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-4-propan-2-yloxyquinoline-2-carboxylic acid?
The InChIKey is KWRYAEHKTNCAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F3N3O5/c1-20(2)44-30-17-28(33(42)43)39-27-10-9-23(16-25(27)30)41-13-11-34(12-14-41)18-21(19-34)15-26-31(40-46-32(26)22-7-8-22)24-5-3-4-6-29(24)45-35(36,37)38/h3-6,9-10,15-17,20,22H,7-8,11-14,18-19H2,1-2H3,(H,42,43).
What are the key properties of 6-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-4-propan-2-yloxyquinoline-2-carboxylic acid?
6-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-4-propan-2-yloxyquinoline-2-carboxylic acid has a molecular weight of 633.67 g/mol, XLogP of 8.62, 8 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]methylidene]-7-azaspiro[3.5]nonan-7-yl]-4-propan-2-yloxyquinoline-2-carboxylic acid is sourced from PubChem (CID 142581912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).