(8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-2-yl)-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

C19H25F3N4O4 — CID 155829222

IUPAC(8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-2-yl)-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CCC2(CCN(c3ncccn3)CC2)O1)N1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4O2.C2HF3O2/c22-15(20-10-1-2-11-20)14-4-5-17(23-14)6-12-21(13-7-17)16-18-8-3-9-19-16;3-2(4,5)1(6)7/h3,8-9,14H,1-2,4-7,10-13H2;(H,6,7)
InChIKeyJFSIYZBRWACHJY-UHFFFAOYSA-N
MW430.43 g/mol
LogP2.25
Rot. Bonds2

About (8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-2-yl)-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

(8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-2-yl)-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155829222) has the molecular formula C19H25F3N4O4 and a molecular weight of 430.43 g/mol. Its IUPAC name is (8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-2-yl)-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-2-yl)-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155829222
Molecular FormulaC19H25F3N4O4
Molecular Weight430.43 g/mol
Exact Mass430.18
IUPAC Name(8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-2-yl)-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CCC2(CCN(c3ncccn3)CC2)O1)N1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4O2.C2HF3O2/c22-15(20-10-1-2-11-20)14-4-5-17(23-14)6-12-21(13-7-17)16-18-8-3-9-19-16;3-2(4,5)1(6)7/h3,8-9,14H,1-2,4-7,10-13H2;(H,6,7)
InChIKeyJFSIYZBRWACHJY-UHFFFAOYSA-N
XLogP2.25
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

(9-Pyrimidin-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl)-pyrrolidin-1-ylmethanone
CID 118739174
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
(2R,3aS,7aS)-N-(2-methoxyethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127021560
(2S,3aS,7aS)-N-(2-methoxyethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127021888
(2R,3aS,7aS)-N-(2-methoxyethyl)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127022398
Oxolan-2-yl-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone;2,2,2-trifluoroacetic acid
CID 154889934
[(2S)-oxolan-2-yl]-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone;2,2,2-trifluoroacetic acid
CID 155823506
2-[8-(5-Methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155824221
N-(cyclopropylmethyl)-6-methyl-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155824974
2-methoxy-N-[[(5R,7S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]acetamide;2,2,2-trifluoroacetic acid
CID 155825267
2-[(1S,3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155825301

Frequently Asked Questions

What is the IUPAC name of (8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-2-yl)-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-2-yl)-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (CID 155829222) is (8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-2-yl)-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-2-yl)-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-2-yl)-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is O=C(C1CCC2(CCN(c3ncccn3)CC2)O1)N1CCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of (8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-2-yl)-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is JFSIYZBRWACHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2.C2HF3O2/c22-15(20-10-1-2-11-20)14-4-5-17(23-14)6-12-21(13-7-17)16-18-8-3-9-19-16;3-2(4,5)1(6)7/h3,8-9,14H,1-2,4-7,10-13H2;(H,6,7).
What are the key properties of (8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-2-yl)-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
(8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-2-yl)-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 430.43 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-2-yl)-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155829222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).