(2E)-1-(1-bromoimidazo[1,5-a]pyridin-3-yl)-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]penta-2,4-dien-1-one

C16H12BrF3N2O — CID 144805669

IUPAC(2E)-1-(1-bromoimidazo[1,5-a]pyridin-3-yl)-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]penta-2,4-dien-1-one
SMILESC=C/C=C(C(=O)c1nc(Br)c2ccccn12)\C(=C/C)C(F)(F)F
InChIInChI=1S/C16H12BrF3N2O/c1-3-7-10(11(4-2)16(18,19)20)13(23)15-21-14(17)12-8-5-6-9-22(12)15/h3-9H,1H2,2H3/b10-7+,11-4+
InChIKeyQXNKUWQSALMJBM-VGZBQUGASA-N
MW385.18 g/mol
LogP4.90
Rot. Bonds4

About (2E)-1-(1-bromoimidazo[1,5-a]pyridin-3-yl)-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]penta-2,4-dien-1-one

(2E)-1-(1-bromoimidazo[1,5-a]pyridin-3-yl)-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]penta-2,4-dien-1-one (PubChem CID 144805669) has the molecular formula C16H12BrF3N2O and a molecular weight of 385.18 g/mol. Its IUPAC name is (2E)-1-(1-bromoimidazo[1,5-a]pyridin-3-yl)-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]penta-2,4-dien-1-one.

Molecular Properties

Compound Name(2E)-1-(1-bromoimidazo[1,5-a]pyridin-3-yl)-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]penta-2,4-dien-1-one
PubChem CID144805669
Molecular FormulaC16H12BrF3N2O
Molecular Weight385.18 g/mol
Exact Mass384.01
IUPAC Name(2E)-1-(1-bromoimidazo[1,5-a]pyridin-3-yl)-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]penta-2,4-dien-1-one
SMILESC=C/C=C(C(=O)c1nc(Br)c2ccccn12)\C(=C/C)C(F)(F)F
InChIInChI=1S/C16H12BrF3N2O/c1-3-7-10(11(4-2)16(18,19)20)13(23)15-21-14(17)12-8-5-6-9-22(12)15/h3-9H,1H2,2H3/b10-7+,11-4+
InChIKeyQXNKUWQSALMJBM-VGZBQUGASA-N
XLogP4.90
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.18
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

6-Bromo-7-(2,2,2-trifluoroethyl)pyrido[1,2-a]benzimidazole-8,9-dione
CID 76312453
US11744824, Example 4
CID 162759595
2,2,2-Trifluoro-1-(3-(trifluoromethyl)imidazo(1,5-a)pyridin-1-yl)ethan-1-one
CID 75465278
1-Bromo-3-methylimidazo[1,5-a]pyridine
CID 4738512
Ethyl 1-bromoimidazo(1,5-a)pyridine-3-carboxylate
CID 53249839
7-Bromo-3-methylimidazo[1,5-a]pyridine
CID 73012931
1-Bromoimidazo[1,5-a]pyridine-3-carboxylic acid
CID 83678820
6-Bromo-3-methylimidazo[1,5-a]pyridine
CID 83681481
6-Bromoimidazo[1,5-a]pyridine-3-carbaldehyde
CID 83839572
2,2,2-Trifluoro-1-{imidazo[1,2-a]pyridin-3-yl}ethan-1-one
CID 5081581
US11744824, Example 1
CID 162759453
2-Bromo-1-(imidazo(1,2-a)pyridin-3-yl)ethan-1-one hydrobromide
CID 137699003

Frequently Asked Questions

What is the IUPAC name of (2E)-1-(1-bromoimidazo[1,5-a]pyridin-3-yl)-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]penta-2,4-dien-1-one?
The IUPAC name of (2E)-1-(1-bromoimidazo[1,5-a]pyridin-3-yl)-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]penta-2,4-dien-1-one (CID 144805669) is (2E)-1-(1-bromoimidazo[1,5-a]pyridin-3-yl)-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]penta-2,4-dien-1-one.
What is the SMILES notation for (2E)-1-(1-bromoimidazo[1,5-a]pyridin-3-yl)-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]penta-2,4-dien-1-one?
The canonical SMILES for (2E)-1-(1-bromoimidazo[1,5-a]pyridin-3-yl)-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]penta-2,4-dien-1-one is C=C/C=C(C(=O)c1nc(Br)c2ccccn12)\C(=C/C)C(F)(F)F.
What is the InChIKey of (2E)-1-(1-bromoimidazo[1,5-a]pyridin-3-yl)-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]penta-2,4-dien-1-one?
The InChIKey is QXNKUWQSALMJBM-VGZBQUGASA-N. The full InChI is InChI=1S/C16H12BrF3N2O/c1-3-7-10(11(4-2)16(18,19)20)13(23)15-21-14(17)12-8-5-6-9-22(12)15/h3-9H,1H2,2H3/b10-7+,11-4+.
What are the key properties of (2E)-1-(1-bromoimidazo[1,5-a]pyridin-3-yl)-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]penta-2,4-dien-1-one?
(2E)-1-(1-bromoimidazo[1,5-a]pyridin-3-yl)-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]penta-2,4-dien-1-one has a molecular weight of 385.18 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-(1-bromoimidazo[1,5-a]pyridin-3-yl)-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]penta-2,4-dien-1-one is sourced from PubChem (CID 144805669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).