[3,5-dibromo-2-(pent-4-ynoylamino)-4-pyridinyl]-trifluoroboranuide

C10H7BBr2F3N2O- — CID 139244988

IUPAC[3,5-dibromo-2-(pent-4-ynoylamino)-4-pyridinyl]-trifluoroboranuide
SMILESC#CCCC(=O)Nc1ncc(Br)c([B-](F)(F)F)c1Br
InChIInChI=1S/C10H7BBr2F3N2O/c1-2-3-4-7(19)18-10-9(13)8(11(14,15)16)6(12)5-17-10/h1,5H,3-4H2,(H,17,18,19)/q-1
InChIKeyIODXBHQWRWBSRL-UHFFFAOYSA-N
MW398.79 g/mol
LogP3.01
Rot. Bonds4

About [3,5-dibromo-2-(pent-4-ynoylamino)-4-pyridinyl]-trifluoroboranuide

[3,5-dibromo-2-(pent-4-ynoylamino)-4-pyridinyl]-trifluoroboranuide (PubChem CID 139244988) has the molecular formula C10H7BBr2F3N2O- and a molecular weight of 398.79 g/mol. Its IUPAC name is [3,5-dibromo-2-(pent-4-ynoylamino)-4-pyridinyl]-trifluoroboranuide.

Molecular Properties

Compound Name[3,5-dibromo-2-(pent-4-ynoylamino)-4-pyridinyl]-trifluoroboranuide
PubChem CID139244988
Molecular FormulaC10H7BBr2F3N2O-
Molecular Weight398.79 g/mol
Exact Mass396.90
IUPAC Name[3,5-dibromo-2-(pent-4-ynoylamino)-4-pyridinyl]-trifluoroboranuide
SMILESC#CCCC(=O)Nc1ncc(Br)c([B-](F)(F)F)c1Br
InChIInChI=1S/C10H7BBr2F3N2O/c1-2-3-4-7(19)18-10-9(13)8(11(14,15)16)6(12)5-17-10/h1,5H,3-4H2,(H,17,18,19)/q-1
InChIKeyIODXBHQWRWBSRL-UHFFFAOYSA-N
XLogP3.01
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.79
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(5-bromo-2-pyridinyl)pentanamide
CID 2292858
N-(5-bromopyridin-2-yl)propanamide
CID 774878
N-(5-bromopyridin-2-yl)pent-4-enamide
CID 2265971
N-(5-bromo-2-pyridinyl)butanamide
CID 876084
3-[(5-bromo-2-pyridinyl)amino]-N-prop-2-ynylpropanamide
CID 75372887
N-(5-bromopyridin-2-yl)-2,2,2-trifluoroacetamide
CID 1204332
2-Acetamido-3-bromo-5-fluoropyridine
CID 45789975
N-(3-bromo-2-pyridinyl)-4,4,4-trifluorobutanamide
CID 65711969
N-[5-bromo-3-(trifluoromethyl)pyridin-2-yl]acetamide
CID 67394125
N-[5-bromo-3-(difluoromethyl)-2-pyridinyl]acetamide
CID 91372071
N-(3-bromo-5-fluoro-2-pyridinyl)-2,2,2-trifluoroacetamide
CID 110495813
N-[5-bromo-3-(bromomethyl)pyridin-2-yl]-2,2,2-trifluoroacetamide
CID 124181935

Frequently Asked Questions

What is the IUPAC name of [3,5-dibromo-2-(pent-4-ynoylamino)-4-pyridinyl]-trifluoroboranuide?
The IUPAC name of [3,5-dibromo-2-(pent-4-ynoylamino)-4-pyridinyl]-trifluoroboranuide (CID 139244988) is [3,5-dibromo-2-(pent-4-ynoylamino)-4-pyridinyl]-trifluoroboranuide.
What is the SMILES notation for [3,5-dibromo-2-(pent-4-ynoylamino)-4-pyridinyl]-trifluoroboranuide?
The canonical SMILES for [3,5-dibromo-2-(pent-4-ynoylamino)-4-pyridinyl]-trifluoroboranuide is C#CCCC(=O)Nc1ncc(Br)c([B-](F)(F)F)c1Br.
What is the InChIKey of [3,5-dibromo-2-(pent-4-ynoylamino)-4-pyridinyl]-trifluoroboranuide?
The InChIKey is IODXBHQWRWBSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BBr2F3N2O/c1-2-3-4-7(19)18-10-9(13)8(11(14,15)16)6(12)5-17-10/h1,5H,3-4H2,(H,17,18,19)/q-1.
What are the key properties of [3,5-dibromo-2-(pent-4-ynoylamino)-4-pyridinyl]-trifluoroboranuide?
[3,5-dibromo-2-(pent-4-ynoylamino)-4-pyridinyl]-trifluoroboranuide has a molecular weight of 398.79 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dibromo-2-(pent-4-ynoylamino)-4-pyridinyl]-trifluoroboranuide is sourced from PubChem (CID 139244988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).