2-[4-(2-chloro-6-fluorophenoxy)-8-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)pyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one

C21H16ClF5N6O4 — CID 163713945

About 2-[4-(2-chloro-6-fluorophenoxy)-8-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)pyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one

2-[4-(2-chloro-6-fluorophenoxy)-8-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)pyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (PubChem CID 163713945) has the molecular formula C21H16ClF5N6O4 and a molecular weight of 546.84 g/mol. Its IUPAC name is 2-[4-(2-chloro-6-fluorophenoxy)-8-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)pyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-[4-(2-chloro-6-fluorophenoxy)-8-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)pyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
• PubChem CID: 163713945
• Molecular Formula: C21H16ClF5N6O4
• Molecular Weight: 546.84 g/mol
• Exact Mass: 546.08
• IUPAC Name: 2-[4-(2-chloro-6-fluorophenoxy)-8-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)pyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
• SMILES: CCn1c(CO)nn(-c2nc(OC(C)C(F)(F)F)c3c(Oc4c(F)cccc4Cl)nncc3c2F)c1=O
• InChI: InChI=1S/C21H16ClF5N6O4/c1-3-32-13(8-34)31-33(20(32)35)17-15(24)10-7-28-30-19(37-16-11(22)5-4-6-12(16)23)14(10)18(29-17)36-9(2)21(25,26)27/h4-7,9,34H,3,8H2,1-2H3
• InChIKey: KLRIKBDIESWBNK-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 117.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.84
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chloro-6-fluorophenoxy)-8-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)pyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?

The IUPAC name of 2-[4-(2-chloro-6-fluorophenoxy)-8-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)pyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (CID 163713945) is 2-[4-(2-chloro-6-fluorophenoxy)-8-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)pyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one.

What is the SMILES notation for 2-[4-(2-chloro-6-fluorophenoxy)-8-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)pyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?

The canonical SMILES for 2-[4-(2-chloro-6-fluorophenoxy)-8-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)pyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one is CCn1c(CO)nn(-c2nc(OC(C)C(F)(F)F)c3c(Oc4c(F)cccc4Cl)nncc3c2F)c1=O.

What is the InChIKey of 2-[4-(2-chloro-6-fluorophenoxy)-8-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)pyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?

The InChIKey is KLRIKBDIESWBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF5N6O4/c1-3-32-13(8-34)31-33(20(32)35)17-15(24)10-7-28-30-19(37-16-11(22)5-4-6-12(16)23)14(10)18(29-17)36-9(2)21(25,26)27/h4-7,9,34H,3,8H2,1-2H3.

What are the key properties of 2-[4-(2-chloro-6-fluorophenoxy)-8-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)pyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?

2-[4-(2-chloro-6-fluorophenoxy)-8-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)pyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one has a molecular weight of 546.84 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-chloro-6-fluorophenoxy)-8-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)pyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 163713945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).