ethyl 6-[2-[[3-(3-chloro-5-ethenyl-4-pyridinyl)-5-cyclopropyl-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylate

C35H32ClF3N4O3 — CID 142581817

IUPACethyl 6-[2-[[3-(3-chloro-5-ethenyl-4-pyridinyl)-5-cyclopropyl-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylate
SMILESC=Cc1cncc(Cl)c1-c1noc(C2CC2)c1C=C1CC2(CCN(c3ccc4nc(C(=O)OCC)cc(C(F)(F)F)c4c3)CC2)C1
InChIInChI=1S/C35H32ClF3N4O3/c1-3-21-18-40-19-27(36)30(21)31-25(32(46-42-31)22-5-6-22)13-20-16-34(17-20)9-11-43(12-10-34)23-7-8-28-24(14-23)26(35(37,38)39)15-29(41-28)33(44)45-4-2/h3,7-8,13-15,18-19,22H,1,4-6,9-12,16-17H2,2H3
InChIKeyLXRLFQSLRBPIIT-UHFFFAOYSA-N
MW649.11 g/mol
LogP9.12
Rot. Bonds7

About ethyl 6-[2-[[3-(3-chloro-5-ethenyl-4-pyridinyl)-5-cyclopropyl-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylate

ethyl 6-[2-[[3-(3-chloro-5-ethenyl-4-pyridinyl)-5-cyclopropyl-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylate (PubChem CID 142581817) has the molecular formula C35H32ClF3N4O3 and a molecular weight of 649.11 g/mol. Its IUPAC name is ethyl 6-[2-[[3-(3-chloro-5-ethenyl-4-pyridinyl)-5-cyclopropyl-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[2-[[3-(3-chloro-5-ethenyl-4-pyridinyl)-5-cyclopropyl-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylate
PubChem CID142581817
Molecular FormulaC35H32ClF3N4O3
Molecular Weight649.11 g/mol
Exact Mass648.21
IUPAC Nameethyl 6-[2-[[3-(3-chloro-5-ethenyl-4-pyridinyl)-5-cyclopropyl-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylate
SMILESC=Cc1cncc(Cl)c1-c1noc(C2CC2)c1C=C1CC2(CCN(c3ccc4nc(C(=O)OCC)cc(C(F)(F)F)c4c3)CC2)C1
InChIInChI=1S/C35H32ClF3N4O3/c1-3-21-18-40-19-27(36)30(21)31-25(32(46-42-31)22-5-6-22)13-20-16-34(17-20)9-11-43(12-10-34)23-7-8-28-24(14-23)26(35(37,38)39)15-29(41-28)33(44)45-4-2/h3,7-8,13-15,18-19,22H,1,4-6,9-12,16-17H2,2H3
InChIKeyLXRLFQSLRBPIIT-UHFFFAOYSA-N
XLogP9.12
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.11
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 6-[2-[[3-(3-chloro-5-ethenyl-4-pyridinyl)-5-cyclopropyl-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Bms-986318
CID 138592025
6-[2-[5-Cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]quinoline-2-carboxylic acid
CID 138592171
US10730863, Example 364
CID 138602004
6-[2-[4-[[5-Cyclopropyl-3-(3,5-dichloropyridin-4-yl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethyl]-4-(trifluoromethyl)quinoline-2-carboxylic acid
CID 138584617
6-[[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloropyridin-4-yl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(trifluoromethyl)quinoline-2-carboxylic acid
CID 138585008
6-[[4-[2-[5-Cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(trifluoromethyl)quinoline-2-carboxylic acid
CID 138585010
6-[2-[3-(3,5-Dichloropyridin-4-yl)-5-propan-2-yl-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid
CID 138591443
6-[2-[3-(3-Chloropyridin-2-yl)-5-cyclopropyl-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(difluoromethoxy)quinoline-2-carboxylic acid
CID 138591593
6-[2-[5-cyclopropyl-3-(3,5-dichloropyridin-4-yl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-N-methylsulfonyl-4-(trifluoromethyl)quinoline-2-carboxamide
CID 138591611
6-[2-[3-(3,5-Dichloropyridin-4-yl)-5-(1-methylcyclopropyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid
CID 138591695
6-[2-[3-(2-Chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid
CID 138591711
6-[2-[5-Cyclopropyl-3-(3,5-difluoropyridin-4-yl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid
CID 138591716

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-[[3-(3-chloro-5-ethenyl-4-pyridinyl)-5-cyclopropyl-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylate?
The IUPAC name of ethyl 6-[2-[[3-(3-chloro-5-ethenyl-4-pyridinyl)-5-cyclopropyl-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylate (CID 142581817) is ethyl 6-[2-[[3-(3-chloro-5-ethenyl-4-pyridinyl)-5-cyclopropyl-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylate.
What is the SMILES notation for ethyl 6-[2-[[3-(3-chloro-5-ethenyl-4-pyridinyl)-5-cyclopropyl-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylate?
The canonical SMILES for ethyl 6-[2-[[3-(3-chloro-5-ethenyl-4-pyridinyl)-5-cyclopropyl-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylate is C=Cc1cncc(Cl)c1-c1noc(C2CC2)c1C=C1CC2(CCN(c3ccc4nc(C(=O)OCC)cc(C(F)(F)F)c4c3)CC2)C1.
What is the InChIKey of ethyl 6-[2-[[3-(3-chloro-5-ethenyl-4-pyridinyl)-5-cyclopropyl-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylate?
The InChIKey is LXRLFQSLRBPIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32ClF3N4O3/c1-3-21-18-40-19-27(36)30(21)31-25(32(46-42-31)22-5-6-22)13-20-16-34(17-20)9-11-43(12-10-34)23-7-8-28-24(14-23)26(35(37,38)39)15-29(41-28)33(44)45-4-2/h3,7-8,13-15,18-19,22H,1,4-6,9-12,16-17H2,2H3.
What are the key properties of ethyl 6-[2-[[3-(3-chloro-5-ethenyl-4-pyridinyl)-5-cyclopropyl-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylate?
ethyl 6-[2-[[3-(3-chloro-5-ethenyl-4-pyridinyl)-5-cyclopropyl-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylate has a molecular weight of 649.11 g/mol, XLogP of 9.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-[[3-(3-chloro-5-ethenyl-4-pyridinyl)-5-cyclopropyl-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylate is sourced from PubChem (CID 142581817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).