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

C19H24F4N6O3 — CID 155855454

IUPAC8-(5-fluoropyrimidin-2-yl)-4-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1CN1CCOC2(CCCN(c3ncc(F)cn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23FN6O.C2HF3O2/c1-22-6-4-19-15(22)11-23-7-8-25-17(12-23)3-2-5-24(13-17)16-20-9-14(18)10-21-16;3-2(4,5)1(6)7/h4,6,9-10H,2-3,5,7-8,11-13H2,1H3;(H,6,7)
InChIKeyOAPHPKYGQSVDLT-UHFFFAOYSA-N
MW460.43 g/mol
LogP1.85
Rot. Bonds3

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

8-(5-fluoropyrimidin-2-yl)-4-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 155855454) 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-methylimidazol-2-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-methylimidazol-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
PubChem CID155855454
Molecular FormulaC19H24F4N6O3
Molecular Weight460.43 g/mol
Exact Mass460.18
IUPAC Name8-(5-fluoropyrimidin-2-yl)-4-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1CN1CCOC2(CCCN(c3ncc(F)cn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23FN6O.C2HF3O2/c1-22-6-4-19-15(22)11-23-7-8-25-17(12-23)3-2-5-24(13-17)16-20-9-14(18)10-21-16;3-2(4,5)1(6)7/h4,6,9-10H,2-3,5,7-8,11-13H2,1H3;(H,6,7)
InChIKeyOAPHPKYGQSVDLT-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

Analyze 8-(5-fluoropyrimidin-2-yl)-4-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;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
2-[8-(5-Fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 118743009
9-[(1-Methylimidazol-2-yl)methyl]-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118745086
9-(Oxolan-3-ylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118745295
8-Pyrazin-2-yl-4-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118745854
4-{5-fluoro-2-[3-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]-4-pyrimidinyl}morpholine
CID 72840504
4-{5-fluoro-2-[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]-4-pyrimidinyl}morpholine
CID 72937447
4-[5-fluoro-2-[(3R)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]pyrimidin-4-yl]morpholine
CID 97187351
4-[5-fluoro-2-[(3S)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]pyrimidin-4-yl]morpholine
CID 97187352
4-(5-Fluoropyrimidin-2-yl)-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane
CID 97451012
4-[5-fluoro-2-[(3S)-3-(imidazol-1-ylmethyl)piperidin-1-yl]pyrimidin-4-yl]morpholine
CID 97456431
4-[5-fluoro-2-[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]pyrimidin-4-yl]morpholine
CID 97456432

Frequently Asked Questions

What is the IUPAC name of 8-(5-fluoropyrimidin-2-yl)-4-[(1-methylimidazol-2-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-methylimidazol-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 155855454) is 8-(5-fluoropyrimidin-2-yl)-4-[(1-methylimidazol-2-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-methylimidazol-2-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-methylimidazol-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is Cn1ccnc1CN1CCOC2(CCCN(c3ncc(F)cn3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(5-fluoropyrimidin-2-yl)-4-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is OAPHPKYGQSVDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN6O.C2HF3O2/c1-22-6-4-19-15(22)11-23-7-8-25-17(12-23)3-2-5-24(13-17)16-20-9-14(18)10-21-16;3-2(4,5)1(6)7/h4,6,9-10H,2-3,5,7-8,11-13H2,1H3;(H,6,7).
What are the key properties of 8-(5-fluoropyrimidin-2-yl)-4-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
8-(5-fluoropyrimidin-2-yl)-4-[(1-methylimidazol-2-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-methylimidazol-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155855454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).