[5-amino-5-[1-[2-oxo-2-[(2,3,4,5,6-pentafluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid

C15H18BF5N6O3 — CID 170795428

IUPAC[5-amino-5-[1-[2-oxo-2-[(2,3,4,5,6-pentafluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid
SMILESNC(CCCCB(O)O)c1nnnn1CC(=O)NCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H18BF5N6O3/c17-10-7(11(18)13(20)14(21)12(10)19)5-23-9(28)6-27-15(24-25-26-27)8(22)3-1-2-4-16(29)30/h8,29-30H,1-6,22H2,(H,23,28)
InChIKeyIYYRYSRSICABGE-UHFFFAOYSA-N
MW436.15 g/mol
LogP0.33
Rot. Bonds10

About [5-amino-5-[1-[2-oxo-2-[(2,3,4,5,6-pentafluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid

[5-amino-5-[1-[2-oxo-2-[(2,3,4,5,6-pentafluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid (PubChem CID 170795428) has the molecular formula C15H18BF5N6O3 and a molecular weight of 436.15 g/mol. Its IUPAC name is [5-amino-5-[1-[2-oxo-2-[(2,3,4,5,6-pentafluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid.

Molecular Properties

Compound Name[5-amino-5-[1-[2-oxo-2-[(2,3,4,5,6-pentafluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid
PubChem CID170795428
Molecular FormulaC15H18BF5N6O3
Molecular Weight436.15 g/mol
Exact Mass436.15
IUPAC Name[5-amino-5-[1-[2-oxo-2-[(2,3,4,5,6-pentafluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid
SMILESNC(CCCCB(O)O)c1nnnn1CC(=O)NCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H18BF5N6O3/c17-10-7(11(18)13(20)14(21)12(10)19)5-23-9(28)6-27-15(24-25-26-27)8(22)3-1-2-4-16(29)30/h8,29-30H,1-6,22H2,(H,23,28)
InChIKeyIYYRYSRSICABGE-UHFFFAOYSA-N
XLogP0.33
TPSA139.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.15
LogP ≤ 50.33
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': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

US11845767, Example 253
CID 155738249
US11845767, Example 294
CID 170795393
US11845767, Example 295
CID 170795394
US11845767, Example 314
CID 170795413
US11845767, Example 315
CID 170795414
US11845767, Example 318
CID 170795417
US11845767, Example 319
CID 170795418
US11845767, Example 330
CID 170795429
US11845767, Example 331
CID 170795430
US11845767, Example 333
CID 170795432
US11845767, Example 334
CID 170795433
US11845767, Example 335
CID 170795434

Frequently Asked Questions

What is the IUPAC name of [5-amino-5-[1-[2-oxo-2-[(2,3,4,5,6-pentafluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid?
The IUPAC name of [5-amino-5-[1-[2-oxo-2-[(2,3,4,5,6-pentafluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid (CID 170795428) is [5-amino-5-[1-[2-oxo-2-[(2,3,4,5,6-pentafluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid.
What is the SMILES notation for [5-amino-5-[1-[2-oxo-2-[(2,3,4,5,6-pentafluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid?
The canonical SMILES for [5-amino-5-[1-[2-oxo-2-[(2,3,4,5,6-pentafluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid is NC(CCCCB(O)O)c1nnnn1CC(=O)NCc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [5-amino-5-[1-[2-oxo-2-[(2,3,4,5,6-pentafluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid?
The InChIKey is IYYRYSRSICABGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BF5N6O3/c17-10-7(11(18)13(20)14(21)12(10)19)5-23-9(28)6-27-15(24-25-26-27)8(22)3-1-2-4-16(29)30/h8,29-30H,1-6,22H2,(H,23,28).
What are the key properties of [5-amino-5-[1-[2-oxo-2-[(2,3,4,5,6-pentafluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid?
[5-amino-5-[1-[2-oxo-2-[(2,3,4,5,6-pentafluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid has a molecular weight of 436.15 g/mol, XLogP of 0.33, 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-[(2,3,4,5,6-pentafluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid is sourced from PubChem (CID 170795428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).