4-ethyl-2-[8-fluoro-4-(2-methylphenoxy)-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrido[3,4-d]pyridazin-7-yl]-5-(hydroxymethyl)-1,2,4-triazol-3-one

C22H20F4N6O4 — CID 166517693

IUPAC4-ethyl-2-[8-fluoro-4-(2-methylphenoxy)-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrido[3,4-d]pyridazin-7-yl]-5-(hydroxymethyl)-1,2,4-triazol-3-one
SMILESCCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c3c(Oc4ccccc4C)nncc3c2F)c1=O
InChIInChI=1S/C22H20F4N6O4/c1-4-31-15(10-33)30-32(21(31)34)18-17(23)13-9-27-29-20(36-14-8-6-5-7-11(14)2)16(13)19(28-18)35-12(3)22(24,25)26/h5-9,12,33H,4,10H2,1-3H3/t12-/m0/s1
InChIKeyXWZKGLGDJXCXRU-LBPRGKRZSA-N
MW508.43 g/mol
LogP3.45
Rot. Bonds7

About 4-ethyl-2-[8-fluoro-4-(2-methylphenoxy)-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrido[3,4-d]pyridazin-7-yl]-5-(hydroxymethyl)-1,2,4-triazol-3-one

4-ethyl-2-[8-fluoro-4-(2-methylphenoxy)-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrido[3,4-d]pyridazin-7-yl]-5-(hydroxymethyl)-1,2,4-triazol-3-one (PubChem CID 166517693) has the molecular formula C22H20F4N6O4 and a molecular weight of 508.43 g/mol. Its IUPAC name is 4-ethyl-2-[8-fluoro-4-(2-methylphenoxy)-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrido[3,4-d]pyridazin-7-yl]-5-(hydroxymethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-2-[8-fluoro-4-(2-methylphenoxy)-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrido[3,4-d]pyridazin-7-yl]-5-(hydroxymethyl)-1,2,4-triazol-3-one
PubChem CID166517693
Molecular FormulaC22H20F4N6O4
Molecular Weight508.43 g/mol
Exact Mass508.15
IUPAC Name4-ethyl-2-[8-fluoro-4-(2-methylphenoxy)-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrido[3,4-d]pyridazin-7-yl]-5-(hydroxymethyl)-1,2,4-triazol-3-one
SMILESCCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c3c(Oc4ccccc4C)nncc3c2F)c1=O
InChIInChI=1S/C22H20F4N6O4/c1-4-31-15(10-33)30-32(21(31)34)18-17(23)13-9-27-29-20(36-14-8-6-5-7-11(14)2)16(13)19(28-18)35-12(3)22(24,25)26/h5-9,12,33H,4,10H2,1-3H3/t12-/m0/s1
InChIKeyXWZKGLGDJXCXRU-LBPRGKRZSA-N
XLogP3.45
TPSA117.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.43
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-ethyl-2-[8-fluoro-4-(2-methylphenoxy)-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrido[3,4-d]pyridazin-7-yl]-5-(hydroxymethyl)-1,2,4-triazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[8-fluoro-4-(2-methylphenoxy)-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrido[3,4-d]pyridazin-7-yl]-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-2-[8-fluoro-4-(2-methylphenoxy)-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrido[3,4-d]pyridazin-7-yl]-5-(hydroxymethyl)-1,2,4-triazol-3-one (CID 166517693) is 4-ethyl-2-[8-fluoro-4-(2-methylphenoxy)-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrido[3,4-d]pyridazin-7-yl]-5-(hydroxymethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-2-[8-fluoro-4-(2-methylphenoxy)-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrido[3,4-d]pyridazin-7-yl]-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-2-[8-fluoro-4-(2-methylphenoxy)-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrido[3,4-d]pyridazin-7-yl]-5-(hydroxymethyl)-1,2,4-triazol-3-one is CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c3c(Oc4ccccc4C)nncc3c2F)c1=O.
What is the InChIKey of 4-ethyl-2-[8-fluoro-4-(2-methylphenoxy)-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrido[3,4-d]pyridazin-7-yl]-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The InChIKey is XWZKGLGDJXCXRU-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H20F4N6O4/c1-4-31-15(10-33)30-32(21(31)34)18-17(23)13-9-27-29-20(36-14-8-6-5-7-11(14)2)16(13)19(28-18)35-12(3)22(24,25)26/h5-9,12,33H,4,10H2,1-3H3/t12-/m0/s1.
What are the key properties of 4-ethyl-2-[8-fluoro-4-(2-methylphenoxy)-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrido[3,4-d]pyridazin-7-yl]-5-(hydroxymethyl)-1,2,4-triazol-3-one?
4-ethyl-2-[8-fluoro-4-(2-methylphenoxy)-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrido[3,4-d]pyridazin-7-yl]-5-(hydroxymethyl)-1,2,4-triazol-3-one has a molecular weight of 508.43 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[8-fluoro-4-(2-methylphenoxy)-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrido[3,4-d]pyridazin-7-yl]-5-(hydroxymethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 166517693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).