tert-butyl N-[1-[3-amino-6-[4-[[[(3E,5E)-6-amino-3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]amino]methyl]phenyl]pyrazin-2-yl]oxy-2-methylpropan-2-yl]carbamate

C34H39F4N7O4 — CID 138528245

IUPACtert-butyl N-[1-[3-amino-6-[4-[[[(3E,5E)-6-amino-3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]amino]methyl]phenyl]pyrazin-2-yl]oxy-2-methylpropan-2-yl]carbamate
SMILESC=C(NCc1ccc(-c2cnc(N)c(OCC(C)(C)NC(=O)OC(C)(C)C)n2)cc1)/C(=C\C(=C/N)C(F)(F)F)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C34H39F4N7O4/c1-20(26(15-23(16-39)34(36,37)38)29(46)43-25-13-11-24(35)12-14-25)41-17-21-7-9-22(10-8-21)27-18-42-28(40)30(44-27)48-19-33(5,6)45-31(47)49-32(2,3)4/h7-16,18,41H,1,17,19,39H2,2-6H3,(H2,40,42)(H,43,46)(H,45,47)/b23-16+,26-15+
InChIKeyRJAPOBSKQRGDLU-SIAHPBBESA-N
MW685.72 g/mol
LogP6.12
Rot. Bonds12

About tert-butyl N-[1-[3-amino-6-[4-[[[(3E,5E)-6-amino-3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]amino]methyl]phenyl]pyrazin-2-yl]oxy-2-methylpropan-2-yl]carbamate

tert-butyl N-[1-[3-amino-6-[4-[[[(3E,5E)-6-amino-3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]amino]methyl]phenyl]pyrazin-2-yl]oxy-2-methylpropan-2-yl]carbamate (PubChem CID 138528245) has the molecular formula C34H39F4N7O4 and a molecular weight of 685.72 g/mol. Its IUPAC name is tert-butyl N-[1-[3-amino-6-[4-[[[(3E,5E)-6-amino-3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]amino]methyl]phenyl]pyrazin-2-yl]oxy-2-methylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-amino-6-[4-[[[(3E,5E)-6-amino-3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]amino]methyl]phenyl]pyrazin-2-yl]oxy-2-methylpropan-2-yl]carbamate
PubChem CID138528245
Molecular FormulaC34H39F4N7O4
Molecular Weight685.72 g/mol
Exact Mass685.30
IUPAC Nametert-butyl N-[1-[3-amino-6-[4-[[[(3E,5E)-6-amino-3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]amino]methyl]phenyl]pyrazin-2-yl]oxy-2-methylpropan-2-yl]carbamate
SMILESC=C(NCc1ccc(-c2cnc(N)c(OCC(C)(C)NC(=O)OC(C)(C)C)n2)cc1)/C(=C\C(=C/N)C(F)(F)F)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C34H39F4N7O4/c1-20(26(15-23(16-39)34(36,37)38)29(46)43-25-13-11-24(35)12-14-25)41-17-21-7-9-22(10-8-21)27-18-42-28(40)30(44-27)48-19-33(5,6)45-31(47)49-32(2,3)4/h7-16,18,41H,1,17,19,39H2,2-6H3,(H2,40,42)(H,43,46)(H,45,47)/b23-16+,26-15+
InChIKeyRJAPOBSKQRGDLU-SIAHPBBESA-N
XLogP6.12
TPSA166.51 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.72
LogP ≤ 56.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-[3-amino-6-[4-[[[(3E,5E)-6-amino-3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]amino]methyl]phenyl]pyrazin-2-yl]oxy-2-methylpropan-2-yl]carbamate with MolForge

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Related Compounds

2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylimino]-N-(4-fluorophenyl)-5-(trifluoromethyl)pyridin-5-ylium-3-carboxamide
CID 138528241
tert-butyl N-[1-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropan-2-yl]carbamate;hydroiodide
CID 111773765
tert-butyl N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]carbamate
CID 86678952
tert-butyl N-[[4-[5-amino-6-[[(1E)-3-[2-methoxyethyl(methyl)amino]-1-(methylideneamino)buta-1,3-dien-2-yl]carbamoyl]pyrazin-2-yl]phenyl]methyl]carbamate
CID 153368400
tert-butyl carbamate;2-(4-fluorophenyl)-N-(4-pyridin-4-ylphenyl)acetamide
CID 174568523
2-[3,5-difluoro-2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]propan-2-yl N-benzylcarbamate
CID 168823491
tert-butyl N-[[4-[[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbonyl]amino]carbamoyl]phenyl]methyl]carbamate
CID 59471855
2-methyl-N-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enamide
CID 108933949
tert-butyl N-[[4-[2-[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbonyl]amino]acetyl]phenyl]methyl]carbamate
CID 159416198
tert-butyl N-[[4-[[(E)-2-ethenylbut-2-enoyl]amino]phenyl]methyl]carbamate;ethane
CID 176920069
tert-butyl N-[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]phenyl]carbamate
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N'-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]oxamide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-amino-6-[4-[[[(3E,5E)-6-amino-3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]amino]methyl]phenyl]pyrazin-2-yl]oxy-2-methylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-amino-6-[4-[[[(3E,5E)-6-amino-3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]amino]methyl]phenyl]pyrazin-2-yl]oxy-2-methylpropan-2-yl]carbamate (CID 138528245) is tert-butyl N-[1-[3-amino-6-[4-[[[(3E,5E)-6-amino-3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]amino]methyl]phenyl]pyrazin-2-yl]oxy-2-methylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-amino-6-[4-[[[(3E,5E)-6-amino-3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]amino]methyl]phenyl]pyrazin-2-yl]oxy-2-methylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-amino-6-[4-[[[(3E,5E)-6-amino-3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]amino]methyl]phenyl]pyrazin-2-yl]oxy-2-methylpropan-2-yl]carbamate is C=C(NCc1ccc(-c2cnc(N)c(OCC(C)(C)NC(=O)OC(C)(C)C)n2)cc1)/C(=C\C(=C/N)C(F)(F)F)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[1-[3-amino-6-[4-[[[(3E,5E)-6-amino-3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]amino]methyl]phenyl]pyrazin-2-yl]oxy-2-methylpropan-2-yl]carbamate?
The InChIKey is RJAPOBSKQRGDLU-SIAHPBBESA-N. The full InChI is InChI=1S/C34H39F4N7O4/c1-20(26(15-23(16-39)34(36,37)38)29(46)43-25-13-11-24(35)12-14-25)41-17-21-7-9-22(10-8-21)27-18-42-28(40)30(44-27)48-19-33(5,6)45-31(47)49-32(2,3)4/h7-16,18,41H,1,17,19,39H2,2-6H3,(H2,40,42)(H,43,46)(H,45,47)/b23-16+,26-15+.
What are the key properties of tert-butyl N-[1-[3-amino-6-[4-[[[(3E,5E)-6-amino-3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]amino]methyl]phenyl]pyrazin-2-yl]oxy-2-methylpropan-2-yl]carbamate?
tert-butyl N-[1-[3-amino-6-[4-[[[(3E,5E)-6-amino-3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]amino]methyl]phenyl]pyrazin-2-yl]oxy-2-methylpropan-2-yl]carbamate has a molecular weight of 685.72 g/mol, XLogP of 6.12, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-amino-6-[4-[[[(3E,5E)-6-amino-3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]amino]methyl]phenyl]pyrazin-2-yl]oxy-2-methylpropan-2-yl]carbamate is sourced from PubChem (CID 138528245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).