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

C19H16ClF4N5O2 — CID 172554472

IUPAC5-chloro-4-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]-(trideuteriomethoxy)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1H-pyridazin-6-one
SMILES[2H]C([2H])([2H])OC(c1ccc(F)cc1C(F)(F)F)c1cnc2n1CCN(c1cn[nH]c(=O)c1Cl)C2
InChIInChI=1S/C19H16ClF4N5O2/c1-31-17(11-3-2-10(21)6-12(11)19(22,23)24)14-7-25-15-9-28(4-5-29(14)15)13-8-26-27-18(30)16(13)20/h2-3,6-8,17H,4-5,9H2,1H3,(H,27,30)/i1D3
InChIKeyPPUJRRGGZRPLKZ-FIBGUPNXSA-N
MW460.83 g/mol
LogP3.53
Rot. Bonds5

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

5-chloro-4-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]-(trideuteriomethoxy)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1H-pyridazin-6-one (PubChem CID 172554472) has the molecular formula C19H16ClF4N5O2 and a molecular weight of 460.83 g/mol. Its IUPAC name is 5-chloro-4-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]-(trideuteriomethoxy)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]-(trideuteriomethoxy)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1H-pyridazin-6-one
PubChem CID172554472
Molecular FormulaC19H16ClF4N5O2
Molecular Weight460.83 g/mol
Exact Mass460.11
IUPAC Name5-chloro-4-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]-(trideuteriomethoxy)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1H-pyridazin-6-one
SMILES[2H]C([2H])([2H])OC(c1ccc(F)cc1C(F)(F)F)c1cnc2n1CCN(c1cn[nH]c(=O)c1Cl)C2
InChIInChI=1S/C19H16ClF4N5O2/c1-31-17(11-3-2-10(21)6-12(11)19(22,23)24)14-7-25-15-9-28(4-5-29(14)15)13-8-26-27-18(30)16(13)20/h2-3,6-8,17H,4-5,9H2,1H3,(H,27,30)/i1D3
InChIKeyPPUJRRGGZRPLKZ-FIBGUPNXSA-N
XLogP3.53
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.83
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]-(trideuteriomethoxy)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]-(trideuteriomethoxy)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1H-pyridazin-6-one (CID 172554472) is 5-chloro-4-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]-(trideuteriomethoxy)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]-(trideuteriomethoxy)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]-(trideuteriomethoxy)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1H-pyridazin-6-one is [2H]C([2H])([2H])OC(c1ccc(F)cc1C(F)(F)F)c1cnc2n1CCN(c1cn[nH]c(=O)c1Cl)C2.
What is the InChIKey of 5-chloro-4-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]-(trideuteriomethoxy)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1H-pyridazin-6-one?
The InChIKey is PPUJRRGGZRPLKZ-FIBGUPNXSA-N. The full InChI is InChI=1S/C19H16ClF4N5O2/c1-31-17(11-3-2-10(21)6-12(11)19(22,23)24)14-7-25-15-9-28(4-5-29(14)15)13-8-26-27-18(30)16(13)20/h2-3,6-8,17H,4-5,9H2,1H3,(H,27,30)/i1D3.
What are the key properties of 5-chloro-4-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]-(trideuteriomethoxy)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1H-pyridazin-6-one?
5-chloro-4-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]-(trideuteriomethoxy)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1H-pyridazin-6-one has a molecular weight of 460.83 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]-(trideuteriomethoxy)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 172554472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).