4-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

C21H25F7N6O5 — CID 155829896

IUPAC4-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CCC3(CC2)CN(c2ncc(F)cn2)CCO3)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23FN6O.2C2HF3O2/c1-22-11-14(8-21-22)12-23-4-2-17(3-5-23)13-24(6-7-25-17)16-19-9-15(18)10-20-16;2*3-2(4,5)1(6)7/h8-11H,2-7,12-13H2,1H3;2*(H,6,7)
InChIKeyLASDBTMXDAJXOT-UHFFFAOYSA-N
MW574.45 g/mol
LogP2.49
Rot. Bonds3

About 4-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

4-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155829896) has the molecular formula C21H25F7N6O5 and a molecular weight of 574.45 g/mol. Its IUPAC name is 4-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155829896
Molecular FormulaC21H25F7N6O5
Molecular Weight574.45 g/mol
Exact Mass574.18
IUPAC Name4-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CCC3(CC2)CN(c2ncc(F)cn2)CCO3)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23FN6O.2C2HF3O2/c1-22-11-14(8-21-22)12-23-4-2-17(3-5-23)13-24(6-7-25-17)16-19-9-15(18)10-20-16;2*3-2(4,5)1(6)7/h8-11H,2-7,12-13H2,1H3;2*(H,6,7)
InChIKeyLASDBTMXDAJXOT-UHFFFAOYSA-N
XLogP2.49
TPSA133.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.45
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

8-Methyl-4-(5-methylpyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118742777
6,6-Difluoro-2-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118743282
4-(5-Fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane
CID 97451011
(6R)-8-(5-fluoropyrimidin-2-yl)-4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97492259
(6S)-8-(5-fluoropyrimidin-2-yl)-4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97492260
8-(5-Fluoropyrimidin-2-yl)-4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane
CID 131640021
4-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid
CID 155824730
9-[(1-Methylpyrazol-4-yl)methyl]-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155827926
2-[(1-Methylpyrazol-4-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 155829815
8-(5-Fluoropyrimidin-2-yl)-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155839748
N-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155840999
[4-(5-Fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155841942

Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (CID 155829896) is 4-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is Cn1cc(CN2CCC3(CC2)CN(c2ncc(F)cn2)CCO3)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LASDBTMXDAJXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN6O.2C2HF3O2/c1-22-11-14(8-21-22)12-23-4-2-17(3-5-23)13-24(6-7-25-17)16-19-9-15(18)10-20-16;2*3-2(4,5)1(6)7/h8-11H,2-7,12-13H2,1H3;2*(H,6,7).
What are the key properties of 4-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
4-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 574.45 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155829896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).