[4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid

C19H20F4N6O4 — CID 171672496

IUPAC[4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccnnc1)N1CCC2(CC1)CN(c1ncc(F)cn1)CCO2
InChIInChI=1S/C17H19FN6O2.C2HF3O2/c18-14-10-19-16(20-11-14)24-7-8-26-17(12-24)2-5-23(6-3-17)15(25)13-1-4-21-22-9-13;3-2(4,5)1(6)7/h1,4,9-11H,2-3,5-8,12H2;(H,6,7)
InChIKeyFQERBXZMUBODSN-UHFFFAOYSA-N
MW472.40 g/mol
LogP1.55
Rot. Bonds2

About [4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid

[4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 171672496) has the molecular formula C19H20F4N6O4 and a molecular weight of 472.40 g/mol. Its IUPAC name is [4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID171672496
Molecular FormulaC19H20F4N6O4
Molecular Weight472.40 g/mol
Exact Mass472.15
IUPAC Name[4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccnnc1)N1CCC2(CC1)CN(c1ncc(F)cn1)CCO2
InChIInChI=1S/C17H19FN6O2.C2HF3O2/c18-14-10-19-16(20-11-14)24-7-8-26-17(12-24)2-5-23(6-3-17)15(25)13-1-4-21-22-9-13;3-2(4,5)1(6)7/h1,4,9-11H,2-3,5-8,12H2;(H,6,7)
InChIKeyFQERBXZMUBODSN-UHFFFAOYSA-N
XLogP1.55
TPSA121.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.40
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid (CID 171672496) is [4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccnnc1)N1CCC2(CC1)CN(c1ncc(F)cn1)CCO2.
What is the InChIKey of [4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is FQERBXZMUBODSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN6O2.C2HF3O2/c18-14-10-19-16(20-11-14)24-7-8-26-17(12-24)2-5-23(6-3-17)15(25)13-1-4-21-22-9-13;3-2(4,5)1(6)7/h1,4,9-11H,2-3,5-8,12H2;(H,6,7).
What are the key properties of [4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid?
[4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 472.40 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171672496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).