1-[5-[2-bromo-6-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-2-yl]pyrimidin-4-yl]-1H-pyrrol-2-yl]-2,2,2-trichloroethanone

C16H7BrCl6N4O2 — CID 102142268

IUPAC1-[5-[2-bromo-6-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-2-yl]pyrimidin-4-yl]-1H-pyrrol-2-yl]-2,2,2-trichloroethanone
SMILESO=C(c1ccc(-c2cc(-c3ccc(C(=O)C(Cl)(Cl)Cl)[nH]3)nc(Br)n2)[nH]1)C(Cl)(Cl)Cl
InChIInChI=1S/C16H7BrCl6N4O2/c17-14-26-10(6-1-3-8(24-6)12(28)15(18,19)20)5-11(27-14)7-2-4-9(25-7)13(29)16(21,22)23/h1-5,24-25H
InChIKeySMWASNJKTYILMI-UHFFFAOYSA-N
MW579.88 g/mol
LogP6.34
Rot. Bonds4

About 1-[5-[2-bromo-6-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-2-yl]pyrimidin-4-yl]-1H-pyrrol-2-yl]-2,2,2-trichloroethanone

1-[5-[2-bromo-6-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-2-yl]pyrimidin-4-yl]-1H-pyrrol-2-yl]-2,2,2-trichloroethanone (PubChem CID 102142268) has the molecular formula C16H7BrCl6N4O2 and a molecular weight of 579.88 g/mol. Its IUPAC name is 1-[5-[2-bromo-6-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-2-yl]pyrimidin-4-yl]-1H-pyrrol-2-yl]-2,2,2-trichloroethanone.

Molecular Properties

Compound Name1-[5-[2-bromo-6-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-2-yl]pyrimidin-4-yl]-1H-pyrrol-2-yl]-2,2,2-trichloroethanone
PubChem CID102142268
Molecular FormulaC16H7BrCl6N4O2
Molecular Weight579.88 g/mol
Exact Mass575.79
IUPAC Name1-[5-[2-bromo-6-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-2-yl]pyrimidin-4-yl]-1H-pyrrol-2-yl]-2,2,2-trichloroethanone
SMILESO=C(c1ccc(-c2cc(-c3ccc(C(=O)C(Cl)(Cl)Cl)[nH]3)nc(Br)n2)[nH]1)C(Cl)(Cl)Cl
InChIInChI=1S/C16H7BrCl6N4O2/c17-14-26-10(6-1-3-8(24-6)12(28)15(18,19)20)5-11(27-14)7-2-4-9(25-7)13(29)16(21,22)23/h1-5,24-25H
InChIKeySMWASNJKTYILMI-UHFFFAOYSA-N
XLogP6.34
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.88
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-bromo-6-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-2-yl]pyrimidin-4-yl]-1H-pyrrol-2-yl]-2,2,2-trichloroethanone?
The IUPAC name of 1-[5-[2-bromo-6-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-2-yl]pyrimidin-4-yl]-1H-pyrrol-2-yl]-2,2,2-trichloroethanone (CID 102142268) is 1-[5-[2-bromo-6-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-2-yl]pyrimidin-4-yl]-1H-pyrrol-2-yl]-2,2,2-trichloroethanone.
What is the SMILES notation for 1-[5-[2-bromo-6-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-2-yl]pyrimidin-4-yl]-1H-pyrrol-2-yl]-2,2,2-trichloroethanone?
The canonical SMILES for 1-[5-[2-bromo-6-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-2-yl]pyrimidin-4-yl]-1H-pyrrol-2-yl]-2,2,2-trichloroethanone is O=C(c1ccc(-c2cc(-c3ccc(C(=O)C(Cl)(Cl)Cl)[nH]3)nc(Br)n2)[nH]1)C(Cl)(Cl)Cl.
What is the InChIKey of 1-[5-[2-bromo-6-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-2-yl]pyrimidin-4-yl]-1H-pyrrol-2-yl]-2,2,2-trichloroethanone?
The InChIKey is SMWASNJKTYILMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7BrCl6N4O2/c17-14-26-10(6-1-3-8(24-6)12(28)15(18,19)20)5-11(27-14)7-2-4-9(25-7)13(29)16(21,22)23/h1-5,24-25H.
What are the key properties of 1-[5-[2-bromo-6-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-2-yl]pyrimidin-4-yl]-1H-pyrrol-2-yl]-2,2,2-trichloroethanone?
1-[5-[2-bromo-6-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-2-yl]pyrimidin-4-yl]-1H-pyrrol-2-yl]-2,2,2-trichloroethanone has a molecular weight of 579.88 g/mol, XLogP of 6.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-bromo-6-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-2-yl]pyrimidin-4-yl]-1H-pyrrol-2-yl]-2,2,2-trichloroethanone is sourced from PubChem (CID 102142268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).