8-(5-fluoropyrimidin-2-yl)-4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

C19H24F4N6O3 — CID 155855439

IUPAC8-(5-fluoropyrimidin-2-yl)-4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCOC3(CCCN(c4ncc(F)cn4)C3)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23FN6O.C2HF3O2/c1-22-10-14(7-21-22)11-23-5-6-25-17(12-23)3-2-4-24(13-17)16-19-8-15(18)9-20-16;3-2(4,5)1(6)7/h7-10H,2-6,11-13H2,1H3;(H,6,7)
InChIKeyAIYQJIHMNMQMCS-UHFFFAOYSA-N
MW460.43 g/mol
LogP1.85
Rot. Bonds3

About 8-(5-fluoropyrimidin-2-yl)-4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

8-(5-fluoropyrimidin-2-yl)-4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 155855439) has the molecular formula C19H24F4N6O3 and a molecular weight of 460.43 g/mol. Its IUPAC name is 8-(5-fluoropyrimidin-2-yl)-4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(5-fluoropyrimidin-2-yl)-4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
PubChem CID155855439
Molecular FormulaC19H24F4N6O3
Molecular Weight460.43 g/mol
Exact Mass460.18
IUPAC Name8-(5-fluoropyrimidin-2-yl)-4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCOC3(CCCN(c4ncc(F)cn4)C3)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23FN6O.C2HF3O2/c1-22-10-14(7-21-22)11-23-5-6-25-17(12-23)3-2-4-24(13-17)16-19-8-15(18)9-20-16;3-2(4,5)1(6)7/h7-10H,2-6,11-13H2,1H3;(H,6,7)
InChIKeyAIYQJIHMNMQMCS-UHFFFAOYSA-N
XLogP1.85
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.43
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(5-fluoropyrimidin-2-yl)-4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(5-fluoropyrimidin-2-yl)-4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 155855439) is 8-(5-fluoropyrimidin-2-yl)-4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(5-fluoropyrimidin-2-yl)-4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(5-fluoropyrimidin-2-yl)-4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is Cn1cc(CN2CCOC3(CCCN(c4ncc(F)cn4)C3)C2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(5-fluoropyrimidin-2-yl)-4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is AIYQJIHMNMQMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN6O.C2HF3O2/c1-22-10-14(7-21-22)11-23-5-6-25-17(12-23)3-2-4-24(13-17)16-19-8-15(18)9-20-16;3-2(4,5)1(6)7/h7-10H,2-6,11-13H2,1H3;(H,6,7).
What are the key properties of 8-(5-fluoropyrimidin-2-yl)-4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
8-(5-fluoropyrimidin-2-yl)-4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 460.43 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-fluoropyrimidin-2-yl)-4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155855439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).