[8-[2-[(6-methyl-2-pyridinyl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid

C23H28F3N3O5 — CID 155826258

IUPAC[8-[2-[(6-methyl-2-pyridinyl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1cccc(COCCC2CCOC23CN(C(=O)c2cccn2C)C3)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27N3O3.C2HF3O2/c1-16-5-3-6-18(22-16)13-26-11-8-17-9-12-27-21(17)14-24(15-21)20(25)19-7-4-10-23(19)2;3-2(4,5)1(6)7/h3-7,10,17H,8-9,11-15H2,1-2H3;(H,6,7)
InChIKeySAEOQPVPSIFRNJ-UHFFFAOYSA-N
MW483.49 g/mol
LogP3.20
Rot. Bonds6

About [8-[2-[(6-methyl-2-pyridinyl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid

[8-[2-[(6-methyl-2-pyridinyl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155826258) has the molecular formula C23H28F3N3O5 and a molecular weight of 483.49 g/mol. Its IUPAC name is [8-[2-[(6-methyl-2-pyridinyl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[8-[2-[(6-methyl-2-pyridinyl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155826258
Molecular FormulaC23H28F3N3O5
Molecular Weight483.49 g/mol
Exact Mass483.20
IUPAC Name[8-[2-[(6-methyl-2-pyridinyl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1cccc(COCCC2CCOC23CN(C(=O)c2cccn2C)C3)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27N3O3.C2HF3O2/c1-16-5-3-6-18(22-16)13-26-11-8-17-9-12-27-21(17)14-24(15-21)20(25)19-7-4-10-23(19)2;3-2(4,5)1(6)7/h3-7,10,17H,8-9,11-15H2,1-2H3;(H,6,7)
InChIKeySAEOQPVPSIFRNJ-UHFFFAOYSA-N
XLogP3.20
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.49
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [8-[2-[(6-methyl-2-pyridinyl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-O-benzyl 1-O-tert-butyl 4-(trifluoromethyl)pyrrole-1,2-dicarboxylate
CID 11728343
CID 139090230
CID 139090230
3-Pyridin-3-ylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrole-2-carboxylate
CID 129649716
2-[(2R)-1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 1-methylpyrrole-2-carboxylate
CID 96458952
(5-methyl-2-pyridinyl)-[(3R,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 127022861
[(3R,3aR,7aS)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 127023480
Methyl 1-[3-amino-4-(4-methylpiperidin-1-yl)-4-oxobutyl]pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid
CID 66898001
4-fluoro-1-(2-oxo-2-{4-[1-(2,2,2-trifluoro-acetyl)-piperidin-4-yl]-phenyl}-ethyl)-1H-pyrrole-2-carboxylic acid ethyl ester
CID 89826032
Ethyl 2-({N-[2-(tert-butoxy)-2-oxoethyl]-2,2,2-trifluoroacetamido}methyl)pyridine-4-carboxylate
CID 90094177
1-O-tert-butyl 2-O-ethyl 4-(2,4-difluorophenyl)pyrrole-1,2-dicarboxylate
CID 134368166
2-Phenylmethoxycarbonyl-4-(trifluoromethyl)pyrrole-1-carboxylic acid
CID 142778868
1-O-tert-butyl 2-O-methyl 3-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]pyrrole-1,2-dicarboxylate
CID 156411275

Frequently Asked Questions

What is the IUPAC name of [8-[2-[(6-methyl-2-pyridinyl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [8-[2-[(6-methyl-2-pyridinyl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 155826258) is [8-[2-[(6-methyl-2-pyridinyl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [8-[2-[(6-methyl-2-pyridinyl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [8-[2-[(6-methyl-2-pyridinyl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid is Cc1cccc(COCCC2CCOC23CN(C(=O)c2cccn2C)C3)n1.O=C(O)C(F)(F)F.
What is the InChIKey of [8-[2-[(6-methyl-2-pyridinyl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is SAEOQPVPSIFRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3.C2HF3O2/c1-16-5-3-6-18(22-16)13-26-11-8-17-9-12-27-21(17)14-24(15-21)20(25)19-7-4-10-23(19)2;3-2(4,5)1(6)7/h3-7,10,17H,8-9,11-15H2,1-2H3;(H,6,7).
What are the key properties of [8-[2-[(6-methyl-2-pyridinyl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid?
[8-[2-[(6-methyl-2-pyridinyl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 483.49 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[2-[(6-methyl-2-pyridinyl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).