[5-amino-5-[1-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid

C15H21BF2N6O3 — CID 170795435

IUPAC[5-amino-5-[1-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid
SMILESNC(CCCCB(O)O)c1nnnn1CC(=O)NCc1cc(F)cc(F)c1
InChIInChI=1S/C15H21BF2N6O3/c17-11-5-10(6-12(18)7-11)8-20-14(25)9-24-15(21-22-23-24)13(19)3-1-2-4-16(26)27/h5-7,13,26-27H,1-4,8-9,19H2,(H,20,25)
InChIKeyUSHAXCMVYBAJMS-UHFFFAOYSA-N
MW382.18 g/mol
LogP-0.09
Rot. Bonds10

About [5-amino-5-[1-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid

[5-amino-5-[1-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid (PubChem CID 170795435) has the molecular formula C15H21BF2N6O3 and a molecular weight of 382.18 g/mol. Its IUPAC name is [5-amino-5-[1-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid.

Molecular Properties

Compound Name[5-amino-5-[1-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid
PubChem CID170795435
Molecular FormulaC15H21BF2N6O3
Molecular Weight382.18 g/mol
Exact Mass382.17
IUPAC Name[5-amino-5-[1-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid
SMILESNC(CCCCB(O)O)c1nnnn1CC(=O)NCc1cc(F)cc(F)c1
InChIInChI=1S/C15H21BF2N6O3/c17-11-5-10(6-12(18)7-11)8-20-14(25)9-24-15(21-22-23-24)13(19)3-1-2-4-16(26)27/h5-7,13,26-27H,1-4,8-9,19H2,(H,20,25)
InChIKeyUSHAXCMVYBAJMS-UHFFFAOYSA-N
XLogP-0.09
TPSA139.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.18
LogP ≤ 5-0.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[5-amino-5-[1-[2-oxo-2-[(2,4,6-trifluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride
CID 171057999
[5-amino-5-[1-[2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid
CID 170795414
[5-amino-5-[1-[2-oxo-2-[(2,3,5,6-tetrafluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid
CID 170795439
[6-amino-6-[1-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]hexyl]boronic acid;hydrochloride
CID 171057962
[5-amino-5-[1-[2-(benzylamino)-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride
CID 163282409
[5-amino-5-[1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]tetrazol-5-yl]pentyl]boronic acid
CID 170795363
[5-amino-5-[1-[2-oxo-2-(1-phenylethylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid
CID 174218319
[5-amino-5-[1-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid
CID 163282401
[5-amino-5-[1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride
CID 163282510
[5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]-5-(pyridin-4-ylmethylamino)pentyl]boronic acid
CID 170795447
[6-amino-6-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]hexoxy]boronic acid;hydrochloride
CID 163282482
[5-amino-5-[1-[(3-chlorophenyl)methyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride
CID 171057874

Frequently Asked Questions

What is the IUPAC name of [5-amino-5-[1-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid?
The IUPAC name of [5-amino-5-[1-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid (CID 170795435) is [5-amino-5-[1-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid.
What is the SMILES notation for [5-amino-5-[1-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid?
The canonical SMILES for [5-amino-5-[1-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid is NC(CCCCB(O)O)c1nnnn1CC(=O)NCc1cc(F)cc(F)c1.
What is the InChIKey of [5-amino-5-[1-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid?
The InChIKey is USHAXCMVYBAJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BF2N6O3/c17-11-5-10(6-12(18)7-11)8-20-14(25)9-24-15(21-22-23-24)13(19)3-1-2-4-16(26)27/h5-7,13,26-27H,1-4,8-9,19H2,(H,20,25).
What are the key properties of [5-amino-5-[1-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid?
[5-amino-5-[1-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid has a molecular weight of 382.18 g/mol, XLogP of -0.09, 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-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid is sourced from PubChem (CID 170795435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).