[5-amino-5-[1-[2-oxo-2-[(2,3,5,6-tetrafluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid

C15H19BF4N6O3 — CID 170795439

IUPAC[5-amino-5-[1-[2-oxo-2-[(2,3,5,6-tetrafluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid
SMILESNC(CCCCB(O)O)c1nnnn1CC(=O)NCc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C15H19BF4N6O3/c17-9-5-10(18)14(20)8(13(9)19)6-22-12(27)7-26-15(23-24-25-26)11(21)3-1-2-4-16(28)29/h5,11,28-29H,1-4,6-7,21H2,(H,22,27)
InChIKeyXKHYNCHERHLJQS-UHFFFAOYSA-N
MW418.16 g/mol
LogP0.19
Rot. Bonds10

About [5-amino-5-[1-[2-oxo-2-[(2,3,5,6-tetrafluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid

[5-amino-5-[1-[2-oxo-2-[(2,3,5,6-tetrafluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid (PubChem CID 170795439) has the molecular formula C15H19BF4N6O3 and a molecular weight of 418.16 g/mol. Its IUPAC name is [5-amino-5-[1-[2-oxo-2-[(2,3,5,6-tetrafluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid.

Molecular Properties

Compound Name[5-amino-5-[1-[2-oxo-2-[(2,3,5,6-tetrafluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid
PubChem CID170795439
Molecular FormulaC15H19BF4N6O3
Molecular Weight418.16 g/mol
Exact Mass418.15
IUPAC Name[5-amino-5-[1-[2-oxo-2-[(2,3,5,6-tetrafluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid
SMILESNC(CCCCB(O)O)c1nnnn1CC(=O)NCc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C15H19BF4N6O3/c17-9-5-10(18)14(20)8(13(9)19)6-22-12(27)7-26-15(23-24-25-26)11(21)3-1-2-4-16(28)29/h5,11,28-29H,1-4,6-7,21H2,(H,22,27)
InChIKeyXKHYNCHERHLJQS-UHFFFAOYSA-N
XLogP0.19
TPSA139.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.16
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-amino-5-[1-[2-oxo-2-[(2,3,5,6-tetrafluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid?
The IUPAC name of [5-amino-5-[1-[2-oxo-2-[(2,3,5,6-tetrafluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid (CID 170795439) is [5-amino-5-[1-[2-oxo-2-[(2,3,5,6-tetrafluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid.
What is the SMILES notation for [5-amino-5-[1-[2-oxo-2-[(2,3,5,6-tetrafluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid?
The canonical SMILES for [5-amino-5-[1-[2-oxo-2-[(2,3,5,6-tetrafluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid is NC(CCCCB(O)O)c1nnnn1CC(=O)NCc1c(F)c(F)cc(F)c1F.
What is the InChIKey of [5-amino-5-[1-[2-oxo-2-[(2,3,5,6-tetrafluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid?
The InChIKey is XKHYNCHERHLJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BF4N6O3/c17-9-5-10(18)14(20)8(13(9)19)6-22-12(27)7-26-15(23-24-25-26)11(21)3-1-2-4-16(28)29/h5,11,28-29H,1-4,6-7,21H2,(H,22,27).
What are the key properties of [5-amino-5-[1-[2-oxo-2-[(2,3,5,6-tetrafluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid?
[5-amino-5-[1-[2-oxo-2-[(2,3,5,6-tetrafluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid has a molecular weight of 418.16 g/mol, XLogP of 0.19, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-5-[1-[2-oxo-2-[(2,3,5,6-tetrafluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid is sourced from PubChem (CID 170795439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).