1-[3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid

C17H22F4N4O5 — CID 155847556

IUPAC1-[3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1CCCC2(CC(Nc3ncc(F)cn3)CO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21FN4O3.C2HF3O2/c1-22-9-13(21)20-4-2-3-15(10-20)5-12(8-23-15)19-14-17-6-11(16)7-18-14;3-2(4,5)1(6)7/h6-7,12H,2-5,8-10H2,1H3,(H,17,18,19);(H,6,7)
InChIKeyOCDMPSUPZGDYHR-UHFFFAOYSA-N
MW438.38 g/mol
LogP1.46
Rot. Bonds4

About 1-[3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid

1-[3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid (PubChem CID 155847556) has the molecular formula C17H22F4N4O5 and a molecular weight of 438.38 g/mol. Its IUPAC name is 1-[3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid
PubChem CID155847556
Molecular FormulaC17H22F4N4O5
Molecular Weight438.38 g/mol
Exact Mass438.15
IUPAC Name1-[3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1CCCC2(CC(Nc3ncc(F)cn3)CO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21FN4O3.C2HF3O2/c1-22-9-13(21)20-4-2-3-15(10-20)5-12(8-23-15)19-14-17-6-11(16)7-18-14;3-2(4,5)1(6)7/h6-7,12H,2-5,8-10H2,1H3,(H,17,18,19);(H,6,7)
InChIKeyOCDMPSUPZGDYHR-UHFFFAOYSA-N
XLogP1.46
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.38
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

N-{[8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}acetamide
CID 72937737
N-methyl-2-[(8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-yl)oxy]acetamide;2,2,2-trifluoroacetic acid
CID 118742869
2-Methoxy-1-[3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118743458
(3aR,5R,7aR)-N-cyclopropyl-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 127021916
(3aR,5R,7aR)-N-cyclopentyl-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 127022774
(3aR,5R,7aR)-1-(5-fluoropyrimidin-2-yl)-N-(2-methoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 127023668
(3aR,5S,7aR)-1-(5-fluoropyrimidin-2-yl)-N-(2-methoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 127023669
N-(5-fluoropyrimidin-2-yl)-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 131660511
methyl (2R,3S,3aR,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-[(2,2,2-trifluoroacetyl)amino]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 162735037
(2R,3S,3aR,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-[(2,2,2-trifluoroacetyl)amino]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylic acid
CID 169760183
(3R,5R)-N-(5-fluoropyrimidin-2-yl)-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371850
(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371851

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid (CID 155847556) is 1-[3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid is COCC(=O)N1CCCC2(CC(Nc3ncc(F)cn3)CO2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid?
The InChIKey is OCDMPSUPZGDYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN4O3.C2HF3O2/c1-22-9-13(21)20-4-2-3-15(10-20)5-12(8-23-15)19-14-17-6-11(16)7-18-14;3-2(4,5)1(6)7/h6-7,12H,2-5,8-10H2,1H3,(H,17,18,19);(H,6,7).
What are the key properties of 1-[3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid?
1-[3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid has a molecular weight of 438.38 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155847556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).