2-(2-fluorophenyl)-1-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid

C22H24F4N4O4 — CID 155842903

IUPAC2-(2-fluorophenyl)-1-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1ccccc1F)N1CC2(CCC(CNc3ncccn3)CO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23FN4O2.C2HF3O2/c21-17-5-2-1-4-16(17)10-18(26)25-13-20(14-25)7-6-15(12-27-20)11-24-19-22-8-3-9-23-19;3-2(4,5)1(6)7/h1-5,8-9,15H,6-7,10-14H2,(H,22,23,24);(H,6,7)
InChIKeyVIWWHATXAOOAFP-UHFFFAOYSA-N
MW484.45 g/mol
LogP2.91
Rot. Bonds5

About 2-(2-fluorophenyl)-1-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid

2-(2-fluorophenyl)-1-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155842903) has the molecular formula C22H24F4N4O4 and a molecular weight of 484.45 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-1-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(2-fluorophenyl)-1-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID155842903
Molecular FormulaC22H24F4N4O4
Molecular Weight484.45 g/mol
Exact Mass484.17
IUPAC Name2-(2-fluorophenyl)-1-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1ccccc1F)N1CC2(CCC(CNc3ncccn3)CO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23FN4O2.C2HF3O2/c21-17-5-2-1-4-16(17)10-18(26)25-13-20(14-25)7-6-15(12-27-20)11-24-19-22-8-3-9-23-19;3-2(4,5)1(6)7/h1-5,8-9,15H,6-7,10-14H2,(H,22,23,24);(H,6,7)
InChIKeyVIWWHATXAOOAFP-UHFFFAOYSA-N
XLogP2.91
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.45
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(2-fluorophenyl)-1-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-(2-fluorophenyl)-N-[[2-(oxan-2-yl)pyrimidin-5-yl]methyl]acetamide
CID 110117727
2-(4-fluorophenyl)-N-[[2-(oxan-2-yl)pyrimidin-5-yl]methyl]acetamide
CID 110117728
2-(3-fluorophenyl)-N-[[2-(oxan-2-yl)pyrimidin-5-yl]methyl]acetamide
CID 110117730
2-(3,4-difluorophenyl)-N-[[2-(oxan-2-yl)pyrimidin-5-yl]methyl]acetamide
CID 110117801
N-[[(3S,3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 127021656
(2S)-2-[[(3S,4S)-5-(3,5-difluorophenyl)-3-hydroxy-4-(pyrimidin-2-ylamino)pentanoyl]amino]-3-methylbutanoic acid
CID 154206675
[2-[(2-Fluorophenyl)methylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate
CID 55601866
2-(4-fluorophenyl)-N-((4-morpholinopyrimidin-2-yl)methyl)acetamide
CID 72718106
3-(2-fluorophenyl)-N-[[2-(2-methyloxan-2-yl)pyrimidin-5-yl]methyl]propanamide
CID 110117872
3-(4-fluorophenyl)-N-[[2-(2-methyloxan-2-yl)pyrimidin-5-yl]methyl]propanamide
CID 110117890
3-(3-fluorophenyl)-N-[[2-(2-methyloxan-2-yl)pyrimidin-5-yl]methyl]propanamide
CID 110119331
3-(2-fluorophenyl)-N-[(3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl)methyl]propanamide
CID 110123660

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-1-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(2-fluorophenyl)-1-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155842903) is 2-(2-fluorophenyl)-1-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(2-fluorophenyl)-1-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(2-fluorophenyl)-1-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid is O=C(Cc1ccccc1F)N1CC2(CCC(CNc3ncccn3)CO2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(2-fluorophenyl)-1-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is VIWWHATXAOOAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O2.C2HF3O2/c21-17-5-2-1-4-16(17)10-18(26)25-13-20(14-25)7-6-15(12-27-20)11-24-19-22-8-3-9-23-19;3-2(4,5)1(6)7/h1-5,8-9,15H,6-7,10-14H2,(H,22,23,24);(H,6,7).
What are the key properties of 2-(2-fluorophenyl)-1-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid?
2-(2-fluorophenyl)-1-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 484.45 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-1-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155842903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).