[5-[4-[(E)-N-(chloromethyl)-C-(2-methylpyrrolidin-1-yl)carbonimidoyl]-5-(methylideneamino)pyrazol-1-yl]oxolan-2-yl]methoxyphosphanylmethylphosphinous acid;(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C46H71ClF3N9O14P2 — CID 170719127

IUPAC[5-[4-[(E)-N-(chloromethyl)-C-(2-methylpyrrolidin-1-yl)carbonimidoyl]-5-(methylideneamino)pyrazol-1-yl]oxolan-2-yl]methoxyphosphanylmethylphosphinous acid;(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESC=Nc1c(/C(=N\CCl)N2CCCC2C)cnn1C1CCC(COPCPO)O1.O=CNCCOCCOCCOCCOCc1cn(CCOCCOCCOCCOCCC(=O)Oc2c(F)cc(F)cc2F)nn1
InChIInChI=1S/C29H43F3N4O11.C17H28ClN5O3P2/c30-24-19-26(31)29(27(32)20-24)47-28(38)1-4-39-7-10-42-13-14-44-12-9-41-6-3-36-21-25(34-35-36)22-46-18-17-45-16-15-43-11-8-40-5-2-33-23-37;1-12-4-3-7-22(12)17(20-10-18)14-8-21-23(16(14)19-2)15-6-5-13(26-15)9-25-28-11-27-24/h19-21,23H,1-18,22H2,(H,33,37);8,12-13,15,24,27-28H,2-7,9-11H2,1H3/b;20-17+
InChIKeyIUWKYFNHHSJQBA-QTYKUSCMSA-N
MW1128.52 g/mol
LogP4.54
Rot. Bonds40

About [5-[4-[(E)-N-(chloromethyl)-C-(2-methylpyrrolidin-1-yl)carbonimidoyl]-5-(methylideneamino)pyrazol-1-yl]oxolan-2-yl]methoxyphosphanylmethylphosphinous acid;(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

[5-[4-[(E)-N-(chloromethyl)-C-(2-methylpyrrolidin-1-yl)carbonimidoyl]-5-(methylideneamino)pyrazol-1-yl]oxolan-2-yl]methoxyphosphanylmethylphosphinous acid;(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 170719127) has the molecular formula C46H71ClF3N9O14P2 and a molecular weight of 1128.52 g/mol. Its IUPAC name is [5-[4-[(E)-N-(chloromethyl)-C-(2-methylpyrrolidin-1-yl)carbonimidoyl]-5-(methylideneamino)pyrazol-1-yl]oxolan-2-yl]methoxyphosphanylmethylphosphinous acid;(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Name[5-[4-[(E)-N-(chloromethyl)-C-(2-methylpyrrolidin-1-yl)carbonimidoyl]-5-(methylideneamino)pyrazol-1-yl]oxolan-2-yl]methoxyphosphanylmethylphosphinous acid;(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
PubChem CID170719127
Molecular FormulaC46H71ClF3N9O14P2
Molecular Weight1128.52 g/mol
Exact Mass1127.42
IUPAC Name[5-[4-[(E)-N-(chloromethyl)-C-(2-methylpyrrolidin-1-yl)carbonimidoyl]-5-(methylideneamino)pyrazol-1-yl]oxolan-2-yl]methoxyphosphanylmethylphosphinous acid;(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESC=Nc1c(/C(=N\CCl)N2CCCC2C)cnn1C1CCC(COPCPO)O1.O=CNCCOCCOCCOCCOCc1cn(CCOCCOCCOCCOCCC(=O)Oc2c(F)cc(F)cc2F)nn1
InChIInChI=1S/C29H43F3N4O11.C17H28ClN5O3P2/c30-24-19-26(31)29(27(32)20-24)47-28(38)1-4-39-7-10-42-13-14-44-12-9-41-6-3-36-21-25(34-35-36)22-46-18-17-45-16-15-43-11-8-40-5-2-33-23-37;1-12-4-3-7-22(12)17(20-10-18)14-8-21-23(16(14)19-2)15-6-5-13(26-15)9-25-28-11-27-24/h19-21,23H,1-18,22H2,(H,33,37);8,12-13,15,24,27-28H,2-7,9-11H2,1H3/b;20-17+
InChIKeyIUWKYFNHHSJQBA-QTYKUSCMSA-N
XLogP4.54
TPSA244.42 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds40
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001128.52
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [5-[4-[(E)-N-(chloromethyl)-C-(2-methylpyrrolidin-1-yl)carbonimidoyl]-5-(methylideneamino)pyrazol-1-yl]oxolan-2-yl]methoxyphosphanylmethylphosphinous acid;(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-[4-[(E)-N-(chloromethyl)-C-(2-methylpyrrolidin-1-yl)carbonimidoyl]-5-(methylideneamino)pyrazol-1-yl]oxolan-2-yl]methoxyphosphanylmethylphosphinous acid;(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The IUPAC name of [5-[4-[(E)-N-(chloromethyl)-C-(2-methylpyrrolidin-1-yl)carbonimidoyl]-5-(methylideneamino)pyrazol-1-yl]oxolan-2-yl]methoxyphosphanylmethylphosphinous acid;(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 170719127) is [5-[4-[(E)-N-(chloromethyl)-C-(2-methylpyrrolidin-1-yl)carbonimidoyl]-5-(methylideneamino)pyrazol-1-yl]oxolan-2-yl]methoxyphosphanylmethylphosphinous acid;(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.
What is the SMILES notation for [5-[4-[(E)-N-(chloromethyl)-C-(2-methylpyrrolidin-1-yl)carbonimidoyl]-5-(methylideneamino)pyrazol-1-yl]oxolan-2-yl]methoxyphosphanylmethylphosphinous acid;(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The canonical SMILES for [5-[4-[(E)-N-(chloromethyl)-C-(2-methylpyrrolidin-1-yl)carbonimidoyl]-5-(methylideneamino)pyrazol-1-yl]oxolan-2-yl]methoxyphosphanylmethylphosphinous acid;(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is C=Nc1c(/C(=N\CCl)N2CCCC2C)cnn1C1CCC(COPCPO)O1.O=CNCCOCCOCCOCCOCc1cn(CCOCCOCCOCCOCCC(=O)Oc2c(F)cc(F)cc2F)nn1.
What is the InChIKey of [5-[4-[(E)-N-(chloromethyl)-C-(2-methylpyrrolidin-1-yl)carbonimidoyl]-5-(methylideneamino)pyrazol-1-yl]oxolan-2-yl]methoxyphosphanylmethylphosphinous acid;(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The InChIKey is IUWKYFNHHSJQBA-QTYKUSCMSA-N. The full InChI is InChI=1S/C29H43F3N4O11.C17H28ClN5O3P2/c30-24-19-26(31)29(27(32)20-24)47-28(38)1-4-39-7-10-42-13-14-44-12-9-41-6-3-36-21-25(34-35-36)22-46-18-17-45-16-15-43-11-8-40-5-2-33-23-37;1-12-4-3-7-22(12)17(20-10-18)14-8-21-23(16(14)19-2)15-6-5-13(26-15)9-25-28-11-27-24/h19-21,23H,1-18,22H2,(H,33,37);8,12-13,15,24,27-28H,2-7,9-11H2,1H3/b;20-17+.
What are the key properties of [5-[4-[(E)-N-(chloromethyl)-C-(2-methylpyrrolidin-1-yl)carbonimidoyl]-5-(methylideneamino)pyrazol-1-yl]oxolan-2-yl]methoxyphosphanylmethylphosphinous acid;(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
[5-[4-[(E)-N-(chloromethyl)-C-(2-methylpyrrolidin-1-yl)carbonimidoyl]-5-(methylideneamino)pyrazol-1-yl]oxolan-2-yl]methoxyphosphanylmethylphosphinous acid;(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 1128.52 g/mol, XLogP of 4.54, 40 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[(E)-N-(chloromethyl)-C-(2-methylpyrrolidin-1-yl)carbonimidoyl]-5-(methylideneamino)pyrazol-1-yl]oxolan-2-yl]methoxyphosphanylmethylphosphinous acid;(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 170719127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).