(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[5-[5-amino-7-[ethoxy(propyl)carbamoyl]-6H-pyrazolo[4,5-b]azepin-1-yl]pentylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C50H78F4N6O16 — CID 162731243

About (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[5-[5-amino-7-[ethoxy(propyl)carbamoyl]-6H-pyrazolo[4,5-b]azepin-1-yl]pentylamino]-3-oxopropoxy]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-[3-[5-[5-amino-7-[ethoxy(propyl)carbamoyl]-6H-pyrazolo[4,5-b]azepin-1-yl]pentylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 162731243) has the molecular formula C50H78F4N6O16 and a molecular weight of 1095.19 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[5-[5-amino-7-[ethoxy(propyl)carbamoyl]-6H-pyrazolo[4,5-b]azepin-1-yl]pentylamino]-3-oxopropoxy]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-[3-[5-[5-amino-7-[ethoxy(propyl)carbamoyl]-6H-pyrazolo[4,5-b]azepin-1-yl]pentylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 162731243
• Molecular Formula: C50H78F4N6O16
• Molecular Weight: 1095.19 g/mol
• Exact Mass: 1094.54
• IUPAC Name: (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[5-[5-amino-7-[ethoxy(propyl)carbamoyl]-6H-pyrazolo[4,5-b]azepin-1-yl]pentylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: CCCN(OCC)C(=O)C1=Cc2c(cnn2CCCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc2c(F)c(F)cc(F)c2F)N=C(N)C1
• InChI: InChI=1S/C50H78F4N6O16/c1-3-11-60(75-4-2)50(63)39-35-43-42(58-44(55)36-39)38-57-59(43)12-7-5-6-10-56-45(61)8-13-64-15-17-66-19-21-68-23-25-70-27-29-72-31-33-74-34-32-73-30-28-71-26-24-69-22-20-67-18-16-65-14-9-46(62)76-49-47(53)40(51)37-41(52)48(49)54/h35,37-38H,3-34,36H2,1-2H3,(H2,55,58)(H,56,61)
• InChIKey: ALFSXNONSXGULT-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 242.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 48
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1095.19
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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-[3-[5-[5-amino-7-[ethoxy(propyl)carbamoyl]-6H-pyrazolo[4,5-b]azepin-1-yl]pentylamino]-3-oxopropoxy]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-[3-[5-[5-amino-7-[ethoxy(propyl)carbamoyl]-6H-pyrazolo[4,5-b]azepin-1-yl]pentylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 162731243) is (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[5-[5-amino-7-[ethoxy(propyl)carbamoyl]-6H-pyrazolo[4,5-b]azepin-1-yl]pentylamino]-3-oxopropoxy]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-[3-[5-[5-amino-7-[ethoxy(propyl)carbamoyl]-6H-pyrazolo[4,5-b]azepin-1-yl]pentylamino]-3-oxopropoxy]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-[3-[5-[5-amino-7-[ethoxy(propyl)carbamoyl]-6H-pyrazolo[4,5-b]azepin-1-yl]pentylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is CCCN(OCC)C(=O)C1=Cc2c(cnn2CCCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc2c(F)c(F)cc(F)c2F)N=C(N)C1.

What is the InChIKey of (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[5-[5-amino-7-[ethoxy(propyl)carbamoyl]-6H-pyrazolo[4,5-b]azepin-1-yl]pentylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is ALFSXNONSXGULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H78F4N6O16/c1-3-11-60(75-4-2)50(63)39-35-43-42(58-44(55)36-39)38-57-59(43)12-7-5-6-10-56-45(61)8-13-64-15-17-66-19-21-68-23-25-70-27-29-72-31-33-74-34-32-73-30-28-71-26-24-69-22-20-67-18-16-65-14-9-46(62)76-49-47(53)40(51)37-41(52)48(49)54/h35,37-38H,3-34,36H2,1-2H3,(H2,55,58)(H,56,61).

What are the key properties of (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[5-[5-amino-7-[ethoxy(propyl)carbamoyl]-6H-pyrazolo[4,5-b]azepin-1-yl]pentylamino]-3-oxopropoxy]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-[3-[5-[5-amino-7-[ethoxy(propyl)carbamoyl]-6H-pyrazolo[4,5-b]azepin-1-yl]pentylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 1095.19 g/mol, XLogP of 4.26, 48 rotatable bonds, 2 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-[3-[5-[5-amino-7-[ethoxy(propyl)carbamoyl]-6H-pyrazolo[4,5-b]azepin-1-yl]pentylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 162731243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).