4-bromo-5-[2-[(2R)-pyrrolidin-2-yl]ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one

C12H16BrF3N4O — CID 104973223

IUPAC4-bromo-5-[2-[(2R)-pyrrolidin-2-yl]ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESO=c1c(Br)c(NCC[C@H]2CCCN2)cnn1CC(F)(F)F
InChIInChI=1S/C12H16BrF3N4O/c13-10-9(18-5-3-8-2-1-4-17-8)6-19-20(11(10)21)7-12(14,15)16/h6,8,17-18H,1-5,7H2/t8-/m1/s1
InChIKeyUFPHLKMUBYDORU-MRVPVSSYSA-N
MW369.19 g/mol
LogP2.12
Rot. Bonds5

About 4-bromo-5-[2-[(2R)-pyrrolidin-2-yl]ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one

4-bromo-5-[2-[(2R)-pyrrolidin-2-yl]ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 104973223) has the molecular formula C12H16BrF3N4O and a molecular weight of 369.19 g/mol. Its IUPAC name is 4-bromo-5-[2-[(2R)-pyrrolidin-2-yl]ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[2-[(2R)-pyrrolidin-2-yl]ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID104973223
Molecular FormulaC12H16BrF3N4O
Molecular Weight369.19 g/mol
Exact Mass368.05
IUPAC Name4-bromo-5-[2-[(2R)-pyrrolidin-2-yl]ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESO=c1c(Br)c(NCC[C@H]2CCCN2)cnn1CC(F)(F)F
InChIInChI=1S/C12H16BrF3N4O/c13-10-9(18-5-3-8-2-1-4-17-8)6-19-20(11(10)21)7-12(14,15)16/h6,8,17-18H,1-5,7H2/t8-/m1/s1
InChIKeyUFPHLKMUBYDORU-MRVPVSSYSA-N
XLogP2.12
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.19
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[2-[(2R)-pyrrolidin-2-yl]ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-bromo-5-[2-[(2R)-pyrrolidin-2-yl]ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 104973223) is 4-bromo-5-[2-[(2R)-pyrrolidin-2-yl]ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[2-[(2R)-pyrrolidin-2-yl]ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-bromo-5-[2-[(2R)-pyrrolidin-2-yl]ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is O=c1c(Br)c(NCC[C@H]2CCCN2)cnn1CC(F)(F)F.
What is the InChIKey of 4-bromo-5-[2-[(2R)-pyrrolidin-2-yl]ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is UFPHLKMUBYDORU-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H16BrF3N4O/c13-10-9(18-5-3-8-2-1-4-17-8)6-19-20(11(10)21)7-12(14,15)16/h6,8,17-18H,1-5,7H2/t8-/m1/s1.
What are the key properties of 4-bromo-5-[2-[(2R)-pyrrolidin-2-yl]ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-bromo-5-[2-[(2R)-pyrrolidin-2-yl]ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 369.19 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[2-[(2R)-pyrrolidin-2-yl]ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 104973223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).