4-[2-bromo-3-[[4-fluoro-2-(trifluoromethyl)phenyl]-methoxymethyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-5-chloro-1H-pyridazin-6-one

C19H15BrClF4N5O2 — CID 172554489

IUPAC4-[2-bromo-3-[[4-fluoro-2-(trifluoromethyl)phenyl]-methoxymethyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-5-chloro-1H-pyridazin-6-one
SMILESCOC(c1ccc(F)cc1C(F)(F)F)c1c(Br)nc2n1CCN(c1cn[nH]c(=O)c1Cl)C2
InChIInChI=1S/C19H15BrClF4N5O2/c1-32-16(10-3-2-9(22)6-11(10)19(23,24)25)15-17(20)27-13-8-29(4-5-30(13)15)12-7-26-28-18(31)14(12)21/h2-3,6-7,16H,4-5,8H2,1H3,(H,28,31)
InChIKeyDZDYPKYHWAJYSQ-UHFFFAOYSA-N
MW536.71 g/mol
LogP4.30
Rot. Bonds4

About 4-[2-bromo-3-[[4-fluoro-2-(trifluoromethyl)phenyl]-methoxymethyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-5-chloro-1H-pyridazin-6-one

4-[2-bromo-3-[[4-fluoro-2-(trifluoromethyl)phenyl]-methoxymethyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-5-chloro-1H-pyridazin-6-one (PubChem CID 172554489) has the molecular formula C19H15BrClF4N5O2 and a molecular weight of 536.71 g/mol. Its IUPAC name is 4-[2-bromo-3-[[4-fluoro-2-(trifluoromethyl)phenyl]-methoxymethyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-5-chloro-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[2-bromo-3-[[4-fluoro-2-(trifluoromethyl)phenyl]-methoxymethyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-5-chloro-1H-pyridazin-6-one
PubChem CID172554489
Molecular FormulaC19H15BrClF4N5O2
Molecular Weight536.71 g/mol
Exact Mass535.00
IUPAC Name4-[2-bromo-3-[[4-fluoro-2-(trifluoromethyl)phenyl]-methoxymethyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-5-chloro-1H-pyridazin-6-one
SMILESCOC(c1ccc(F)cc1C(F)(F)F)c1c(Br)nc2n1CCN(c1cn[nH]c(=O)c1Cl)C2
InChIInChI=1S/C19H15BrClF4N5O2/c1-32-16(10-3-2-9(22)6-11(10)19(23,24)25)15-17(20)27-13-8-29(4-5-30(13)15)12-7-26-28-18(31)14(12)21/h2-3,6-7,16H,4-5,8H2,1H3,(H,28,31)
InChIKeyDZDYPKYHWAJYSQ-UHFFFAOYSA-N
XLogP4.30
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.71
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[2-bromo-3-[[4-fluoro-2-(trifluoromethyl)phenyl]-methoxymethyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-5-chloro-1H-pyridazin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-bromo-3-[[4-fluoro-2-(trifluoromethyl)phenyl]-methoxymethyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-5-chloro-1H-pyridazin-6-one?
The IUPAC name of 4-[2-bromo-3-[[4-fluoro-2-(trifluoromethyl)phenyl]-methoxymethyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-5-chloro-1H-pyridazin-6-one (CID 172554489) is 4-[2-bromo-3-[[4-fluoro-2-(trifluoromethyl)phenyl]-methoxymethyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-5-chloro-1H-pyridazin-6-one.
What is the SMILES notation for 4-[2-bromo-3-[[4-fluoro-2-(trifluoromethyl)phenyl]-methoxymethyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-5-chloro-1H-pyridazin-6-one?
The canonical SMILES for 4-[2-bromo-3-[[4-fluoro-2-(trifluoromethyl)phenyl]-methoxymethyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-5-chloro-1H-pyridazin-6-one is COC(c1ccc(F)cc1C(F)(F)F)c1c(Br)nc2n1CCN(c1cn[nH]c(=O)c1Cl)C2.
What is the InChIKey of 4-[2-bromo-3-[[4-fluoro-2-(trifluoromethyl)phenyl]-methoxymethyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-5-chloro-1H-pyridazin-6-one?
The InChIKey is DZDYPKYHWAJYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrClF4N5O2/c1-32-16(10-3-2-9(22)6-11(10)19(23,24)25)15-17(20)27-13-8-29(4-5-30(13)15)12-7-26-28-18(31)14(12)21/h2-3,6-7,16H,4-5,8H2,1H3,(H,28,31).
What are the key properties of 4-[2-bromo-3-[[4-fluoro-2-(trifluoromethyl)phenyl]-methoxymethyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-5-chloro-1H-pyridazin-6-one?
4-[2-bromo-3-[[4-fluoro-2-(trifluoromethyl)phenyl]-methoxymethyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-5-chloro-1H-pyridazin-6-one has a molecular weight of 536.71 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromo-3-[[4-fluoro-2-(trifluoromethyl)phenyl]-methoxymethyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-5-chloro-1H-pyridazin-6-one is sourced from PubChem (CID 172554489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).