[4-[1-amino-5-(aminomethyl)pyrrol-2-yl]-2-methoxybutyl] (2-chlorophenyl) 2-[(3-cyano-5-fluorophenyl)methoxy]nonadecyl phosphite

C43H65ClFN4O5P — CID 167477451

IUPAC[4-[1-amino-5-(aminomethyl)pyrrol-2-yl]-2-methoxybutyl] (2-chlorophenyl) 2-[(3-cyano-5-fluorophenyl)methoxy]nonadecyl phosphite
SMILESCCCCCCCCCCCCCCCCCC(COP(OCC(CCc1ccc(CN)n1N)OC)Oc1ccccc1Cl)OCc1cc(F)cc(C#N)c1
InChIInChI=1S/C43H65ClFN4O5P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-41(51-32-36-27-35(30-46)28-37(45)29-36)34-53-55(54-43-22-19-18-21-42(43)44)52-33-40(50-2)26-25-38-23-24-39(31-47)49(38)48/h18-19,21-24,27-29,40-41H,3-17,20,25-26,31-34,47-48H2,1-2H3
InChIKeyTVHONCWUYRHZKA-UHFFFAOYSA-N
MW803.44 g/mol
LogP11.46
Rot. Bonds32

About [4-[1-amino-5-(aminomethyl)pyrrol-2-yl]-2-methoxybutyl] (2-chlorophenyl) 2-[(3-cyano-5-fluorophenyl)methoxy]nonadecyl phosphite

[4-[1-amino-5-(aminomethyl)pyrrol-2-yl]-2-methoxybutyl] (2-chlorophenyl) 2-[(3-cyano-5-fluorophenyl)methoxy]nonadecyl phosphite (PubChem CID 167477451) has the molecular formula C43H65ClFN4O5P and a molecular weight of 803.44 g/mol. Its IUPAC name is [4-[1-amino-5-(aminomethyl)pyrrol-2-yl]-2-methoxybutyl] (2-chlorophenyl) 2-[(3-cyano-5-fluorophenyl)methoxy]nonadecyl phosphite.

Molecular Properties

Compound Name[4-[1-amino-5-(aminomethyl)pyrrol-2-yl]-2-methoxybutyl] (2-chlorophenyl) 2-[(3-cyano-5-fluorophenyl)methoxy]nonadecyl phosphite
PubChem CID167477451
Molecular FormulaC43H65ClFN4O5P
Molecular Weight803.44 g/mol
Exact Mass802.44
IUPAC Name[4-[1-amino-5-(aminomethyl)pyrrol-2-yl]-2-methoxybutyl] (2-chlorophenyl) 2-[(3-cyano-5-fluorophenyl)methoxy]nonadecyl phosphite
SMILESCCCCCCCCCCCCCCCCCC(COP(OCC(CCc1ccc(CN)n1N)OC)Oc1ccccc1Cl)OCc1cc(F)cc(C#N)c1
InChIInChI=1S/C43H65ClFN4O5P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-41(51-32-36-27-35(30-46)28-37(45)29-36)34-53-55(54-43-22-19-18-21-42(43)44)52-33-40(50-2)26-25-38-23-24-39(31-47)49(38)48/h18-19,21-24,27-29,40-41H,3-17,20,25-26,31-34,47-48H2,1-2H3
InChIKeyTVHONCWUYRHZKA-UHFFFAOYSA-N
XLogP11.46
TPSA126.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds32
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.44
LogP ≤ 511.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2-chlorophenyl) 2-[(3-cyano-5-fluorophenyl)methoxy]docosyl methyl phosphate
CID 175858462
[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] 2-[(3-cyano-5-fluorophenyl)methoxy]icosyl hydrogen phosphite
CID 167477773
3-fluoro-5-[[(2S)-1-trityloxyhexadecan-2-yl]oxymethyl]benzonitrile
CID 167477808
[(2S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl 2-[(3-chloro-5-cyanophenyl)methoxy]icosyl (2-chlorophenyl) phosphite
CID 167477855
3-fluoro-5-[[(2S)-1-hydroxyhenicosan-2-yl]oxymethyl]benzonitrile
CID 168831287
3-fluoro-5-[[(2R)-1-hydroxyhenicosan-2-yl]oxymethyl]benzonitrile
CID 163259967
3-fluoro-5-(pentadecan-2-yloxymethyl)benzonitrile
CID 175546188
3-fluoro-5-(icosan-2-yloxymethyl)benzonitrile
CID 175546311
[(1R,3R,5R,6S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl] (2-chlorophenyl) [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]henicosyl] phosphate
CID 163259949
[2-[(3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl] [2-cyano-4-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-2-methoxybutyl] (2-methylphenyl) phosphite;propane-2,2-diol
CID 167478186
3-[[2-(aminomethyl)-3-chlorophenoxy]methyl]-5-fluorobenzonitrile
CID 114318352
[5-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 2-[(3-cyano-5-fluorophenyl)methoxy]heptadecyl hydrogen phosphite;2-methoxypropan-2-ol
CID 167478248

Frequently Asked Questions

What is the IUPAC name of [4-[1-amino-5-(aminomethyl)pyrrol-2-yl]-2-methoxybutyl] (2-chlorophenyl) 2-[(3-cyano-5-fluorophenyl)methoxy]nonadecyl phosphite?
The IUPAC name of [4-[1-amino-5-(aminomethyl)pyrrol-2-yl]-2-methoxybutyl] (2-chlorophenyl) 2-[(3-cyano-5-fluorophenyl)methoxy]nonadecyl phosphite (CID 167477451) is [4-[1-amino-5-(aminomethyl)pyrrol-2-yl]-2-methoxybutyl] (2-chlorophenyl) 2-[(3-cyano-5-fluorophenyl)methoxy]nonadecyl phosphite.
What is the SMILES notation for [4-[1-amino-5-(aminomethyl)pyrrol-2-yl]-2-methoxybutyl] (2-chlorophenyl) 2-[(3-cyano-5-fluorophenyl)methoxy]nonadecyl phosphite?
The canonical SMILES for [4-[1-amino-5-(aminomethyl)pyrrol-2-yl]-2-methoxybutyl] (2-chlorophenyl) 2-[(3-cyano-5-fluorophenyl)methoxy]nonadecyl phosphite is CCCCCCCCCCCCCCCCCC(COP(OCC(CCc1ccc(CN)n1N)OC)Oc1ccccc1Cl)OCc1cc(F)cc(C#N)c1.
What is the InChIKey of [4-[1-amino-5-(aminomethyl)pyrrol-2-yl]-2-methoxybutyl] (2-chlorophenyl) 2-[(3-cyano-5-fluorophenyl)methoxy]nonadecyl phosphite?
The InChIKey is TVHONCWUYRHZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H65ClFN4O5P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-41(51-32-36-27-35(30-46)28-37(45)29-36)34-53-55(54-43-22-19-18-21-42(43)44)52-33-40(50-2)26-25-38-23-24-39(31-47)49(38)48/h18-19,21-24,27-29,40-41H,3-17,20,25-26,31-34,47-48H2,1-2H3.
What are the key properties of [4-[1-amino-5-(aminomethyl)pyrrol-2-yl]-2-methoxybutyl] (2-chlorophenyl) 2-[(3-cyano-5-fluorophenyl)methoxy]nonadecyl phosphite?
[4-[1-amino-5-(aminomethyl)pyrrol-2-yl]-2-methoxybutyl] (2-chlorophenyl) 2-[(3-cyano-5-fluorophenyl)methoxy]nonadecyl phosphite has a molecular weight of 803.44 g/mol, XLogP of 11.46, 32 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-amino-5-(aminomethyl)pyrrol-2-yl]-2-methoxybutyl] (2-chlorophenyl) 2-[(3-cyano-5-fluorophenyl)methoxy]nonadecyl phosphite is sourced from PubChem (CID 167477451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).