(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[[4-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-4-yl]methyl-propylamino]but-2-ynylamino]-(3-cyanoanilino)methylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C65H84F4N8O15S — CID 155403010

IUPAC(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[[4-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-4-yl]methyl-propylamino]but-2-ynylamino]-(3-cyanoanilino)methylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCCCN(CC#CCN/C(=N\CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F)Nc1cccc(C#N)c1)CC1=Cc2ccc(-c3cccc(S(=O)(=O)N4CC(CO)C4)c3)cc2N=C(N)C1
InChIInChI=1S/C65H84F4N8O15S/c1-2-16-76(45-50-38-54-12-11-53(42-59(54)75-60(71)40-50)52-8-6-10-56(41-52)93(80,81)77-46-51(47-77)48-78)17-4-3-14-72-65(74-55-9-5-7-49(39-55)44-70)73-15-19-83-21-23-85-25-27-87-29-31-89-33-35-91-37-36-90-34-32-88-30-28-86-26-24-84-22-20-82-18-13-61(79)92-64-62(68)57(66)43-58(67)63(64)69/h5-12,38-39,41-43,51,78H,2,13-37,40,45-48H2,1H3,(H2,71,75)(H2,72,73,74)
InChIKeyJASFVYRSGGYXJX-UHFFFAOYSA-N
MW1325.49 g/mol
LogP6.11
Rot. Bonds45

About (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[[4-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-4-yl]methyl-propylamino]but-2-ynylamino]-(3-cyanoanilino)methylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[[4-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-4-yl]methyl-propylamino]but-2-ynylamino]-(3-cyanoanilino)methylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 155403010) has the molecular formula C65H84F4N8O15S and a molecular weight of 1325.49 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[[4-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-4-yl]methyl-propylamino]but-2-ynylamino]-(3-cyanoanilino)methylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Name(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[[4-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-4-yl]methyl-propylamino]but-2-ynylamino]-(3-cyanoanilino)methylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
PubChem CID155403010
Molecular FormulaC65H84F4N8O15S
Molecular Weight1325.49 g/mol
Exact Mass1324.57
IUPAC Name(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[[4-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-4-yl]methyl-propylamino]but-2-ynylamino]-(3-cyanoanilino)methylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCCCN(CC#CCN/C(=N\CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F)Nc1cccc(C#N)c1)CC1=Cc2ccc(-c3cccc(S(=O)(=O)N4CC(CO)C4)c3)cc2N=C(N)C1
InChIInChI=1S/C65H84F4N8O15S/c1-2-16-76(45-50-38-54-12-11-53(42-59(54)75-60(71)40-50)52-8-6-10-56(41-52)93(80,81)77-46-51(47-77)48-78)17-4-3-14-72-65(74-55-9-5-7-49(39-55)44-70)73-15-19-83-21-23-85-25-27-87-29-31-89-33-35-91-37-36-90-34-32-88-30-28-86-26-24-84-22-20-82-18-13-61(79)92-64-62(68)57(66)43-58(67)63(64)69/h5-12,38-39,41-43,51,78H,2,13-37,40,45-48H2,1H3,(H2,71,75)(H2,72,73,74)
InChIKeyJASFVYRSGGYXJX-UHFFFAOYSA-N
XLogP6.11
TPSA278.04 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds45
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001325.49
LogP ≤ 56.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[[4-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-4-yl]methyl-propylamino]but-2-ynylamino]-(3-cyanoanilino)methylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[[4-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-4-yl]methyl-propylamino]but-2-ynylamino]-(3-cyanoanilino)methylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The IUPAC name of (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[[4-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-4-yl]methyl-propylamino]but-2-ynylamino]-(3-cyanoanilino)methylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 155403010) is (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[[4-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-4-yl]methyl-propylamino]but-2-ynylamino]-(3-cyanoanilino)methylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.
What is the SMILES notation for (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[[4-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-4-yl]methyl-propylamino]but-2-ynylamino]-(3-cyanoanilino)methylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The canonical SMILES for (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[[4-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-4-yl]methyl-propylamino]but-2-ynylamino]-(3-cyanoanilino)methylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is CCCN(CC#CCN/C(=N\CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F)Nc1cccc(C#N)c1)CC1=Cc2ccc(-c3cccc(S(=O)(=O)N4CC(CO)C4)c3)cc2N=C(N)C1.
What is the InChIKey of (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[[4-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-4-yl]methyl-propylamino]but-2-ynylamino]-(3-cyanoanilino)methylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The InChIKey is JASFVYRSGGYXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H84F4N8O15S/c1-2-16-76(45-50-38-54-12-11-53(42-59(54)75-60(71)40-50)52-8-6-10-56(41-52)93(80,81)77-46-51(47-77)48-78)17-4-3-14-72-65(74-55-9-5-7-49(39-55)44-70)73-15-19-83-21-23-85-25-27-87-29-31-89-33-35-91-37-36-90-34-32-88-30-28-86-26-24-84-22-20-82-18-13-61(79)92-64-62(68)57(66)43-58(67)63(64)69/h5-12,38-39,41-43,51,78H,2,13-37,40,45-48H2,1H3,(H2,71,75)(H2,72,73,74).
What are the key properties of (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[[4-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-4-yl]methyl-propylamino]but-2-ynylamino]-(3-cyanoanilino)methylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[[4-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-4-yl]methyl-propylamino]but-2-ynylamino]-(3-cyanoanilino)methylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 1325.49 g/mol, XLogP of 6.11, 45 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[[4-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-4-yl]methyl-propylamino]but-2-ynylamino]-(3-cyanoanilino)methylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 155403010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).