tert-butyl 2-[[4-[5-[(3-bromo-2-fluorophenyl)methoxymethyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoate

C35H37BrF4N4O5 — CID 175990564

IUPACtert-butyl 2-[[4-[5-[(3-bromo-2-fluorophenyl)methoxymethyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccccc1Cn1cc(C(=O)N2CC(COCc3cccc(Br)c3F)C3(C2)CN(C(=O)C2(C(F)(F)F)CC2)C3)cn1
InChIInChI=1S/C35H37BrF4N4O5/c1-32(2,3)49-30(46)26-9-5-4-7-22(26)14-44-15-24(13-41-44)29(45)42-16-25(18-48-17-23-8-6-10-27(36)28(23)37)33(19-42)20-43(21-33)31(47)34(11-12-34)35(38,39)40/h4-10,13,15,25H,11-12,14,16-21H2,1-3H3
InChIKeySJJWXASQVIFJHS-UHFFFAOYSA-N
MW749.60 g/mol
LogP6.25
Rot. Bonds9

About tert-butyl 2-[[4-[5-[(3-bromo-2-fluorophenyl)methoxymethyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoate

tert-butyl 2-[[4-[5-[(3-bromo-2-fluorophenyl)methoxymethyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoate (PubChem CID 175990564) has the molecular formula C35H37BrF4N4O5 and a molecular weight of 749.60 g/mol. Its IUPAC name is tert-butyl 2-[[4-[5-[(3-bromo-2-fluorophenyl)methoxymethyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[5-[(3-bromo-2-fluorophenyl)methoxymethyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoate
PubChem CID175990564
Molecular FormulaC35H37BrF4N4O5
Molecular Weight749.60 g/mol
Exact Mass748.19
IUPAC Nametert-butyl 2-[[4-[5-[(3-bromo-2-fluorophenyl)methoxymethyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccccc1Cn1cc(C(=O)N2CC(COCc3cccc(Br)c3F)C3(C2)CN(C(=O)C2(C(F)(F)F)CC2)C3)cn1
InChIInChI=1S/C35H37BrF4N4O5/c1-32(2,3)49-30(46)26-9-5-4-7-22(26)14-44-15-24(13-41-44)29(45)42-16-25(18-48-17-23-8-6-10-27(36)28(23)37)33(19-42)20-43(21-33)31(47)34(11-12-34)35(38,39)40/h4-10,13,15,25H,11-12,14,16-21H2,1-3H3
InChIKeySJJWXASQVIFJHS-UHFFFAOYSA-N
XLogP6.25
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.60
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[[4-[5-[(3-bromo-2-fluorophenyl)methoxymethyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoate with MolForge

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Related Compounds

(5S)-7-[1-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid
CID 170758513
tert-butyl 2-[[2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-[4-(trifluoromethyl)cyclohexyl]benzoate
CID 174314626
tert-butyl 2-(4,4-difluorocyclohexyl)-6-[[2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoate
CID 170757263
tert-butyl 2-(4,4-difluorocyclohexyl)-6-[[(5S)-7-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoate
CID 175990579
2-[2-[[(5S)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(7,7,7-trifluoro-6-methylheptan-3-yl)phenoxy]-2-methylpropanoic acid
CID 174314432
2-[[4-[2-(2,2-dimethylcyclopropanecarbonyl)-5-[[2-piperidin-4-yl-3-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxymethyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid
CID 174313981
2-(4,4-difluorocyclohexyl)-6-[[(5S)-2-(2,2-dimethylpropanoyl)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoic acid
CID 170757141
2-(4,4-difluorocyclohexyl)-6-[[(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoic acid
CID 170757509
2-[[(5S)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-spiro[3.5]non-7-en-7-ylbenzoic acid
CID 170757463
2-[[(5S)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-[5-(trifluoromethyl)thiophen-2-yl]benzoic acid
CID 174319004
(5S)-7-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid
CID 170758780
tert-butyl 2-(4,4-difluorocyclohexen-1-yl)-6-[(E)-2-[7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]ethenyl]benzoate
CID 175990542

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[5-[(3-bromo-2-fluorophenyl)methoxymethyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoate?
The IUPAC name of tert-butyl 2-[[4-[5-[(3-bromo-2-fluorophenyl)methoxymethyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoate (CID 175990564) is tert-butyl 2-[[4-[5-[(3-bromo-2-fluorophenyl)methoxymethyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoate.
What is the SMILES notation for tert-butyl 2-[[4-[5-[(3-bromo-2-fluorophenyl)methoxymethyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoate?
The canonical SMILES for tert-butyl 2-[[4-[5-[(3-bromo-2-fluorophenyl)methoxymethyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoate is CC(C)(C)OC(=O)c1ccccc1Cn1cc(C(=O)N2CC(COCc3cccc(Br)c3F)C3(C2)CN(C(=O)C2(C(F)(F)F)CC2)C3)cn1.
What is the InChIKey of tert-butyl 2-[[4-[5-[(3-bromo-2-fluorophenyl)methoxymethyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoate?
The InChIKey is SJJWXASQVIFJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37BrF4N4O5/c1-32(2,3)49-30(46)26-9-5-4-7-22(26)14-44-15-24(13-41-44)29(45)42-16-25(18-48-17-23-8-6-10-27(36)28(23)37)33(19-42)20-43(21-33)31(47)34(11-12-34)35(38,39)40/h4-10,13,15,25H,11-12,14,16-21H2,1-3H3.
What are the key properties of tert-butyl 2-[[4-[5-[(3-bromo-2-fluorophenyl)methoxymethyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoate?
tert-butyl 2-[[4-[5-[(3-bromo-2-fluorophenyl)methoxymethyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoate has a molecular weight of 749.60 g/mol, XLogP of 6.25, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[5-[(3-bromo-2-fluorophenyl)methoxymethyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoate is sourced from PubChem (CID 175990564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).