2-(5-fluoro-2-pyridinyl)-1-[3-[[methyl(propan-2-yl)amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone;2,2,2-trifluoroacetic acid

C22H31F4N3O5 — CID 171693585

IUPAC2-(5-fluoro-2-pyridinyl)-1-[3-[[methyl(propan-2-yl)amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(C)N(C)CC1COC2(COCCN(C(=O)Cc3ccc(F)cn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30FN3O3.C2HF3O2/c1-15(2)23(3)11-16-9-20(27-12-16)13-24(6-7-26-14-20)19(25)8-18-5-4-17(21)10-22-18;3-2(4,5)1(6)7/h4-5,10,15-16H,6-9,11-14H2,1-3H3;(H,6,7)
InChIKeyPGLLWXMKAAMFIR-UHFFFAOYSA-N
MW493.50 g/mol
LogP2.37
Rot. Bonds5

About 2-(5-fluoro-2-pyridinyl)-1-[3-[[methyl(propan-2-yl)amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone;2,2,2-trifluoroacetic acid

2-(5-fluoro-2-pyridinyl)-1-[3-[[methyl(propan-2-yl)amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 171693585) has the molecular formula C22H31F4N3O5 and a molecular weight of 493.50 g/mol. Its IUPAC name is 2-(5-fluoro-2-pyridinyl)-1-[3-[[methyl(propan-2-yl)amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(5-fluoro-2-pyridinyl)-1-[3-[[methyl(propan-2-yl)amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID171693585
Molecular FormulaC22H31F4N3O5
Molecular Weight493.50 g/mol
Exact Mass493.22
IUPAC Name2-(5-fluoro-2-pyridinyl)-1-[3-[[methyl(propan-2-yl)amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(C)N(C)CC1COC2(COCCN(C(=O)Cc3ccc(F)cn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30FN3O3.C2HF3O2/c1-15(2)23(3)11-16-9-20(27-12-16)13-24(6-7-26-14-20)19(25)8-18-5-4-17(21)10-22-18;3-2(4,5)1(6)7/h4-5,10,15-16H,6-9,11-14H2,1-3H3;(H,6,7)
InChIKeyPGLLWXMKAAMFIR-UHFFFAOYSA-N
XLogP2.37
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.50
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(5-fluoro-2-pyridinyl)-1-[3-[[methyl(propan-2-yl)amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[[7-[(4-fluorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]-N-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155841860
N-methyl-N-[[7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155828898
furan-2-yl-[(3R,5R)-3-[[methyl(propan-2-yl)amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
CID 98814692
furan-2-yl-[3-[[methyl(propan-2-yl)amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
CID 131640209
2-(5-fluoro-2-pyridinyl)-1-(3-methyl-1-oxa-7-azaspiro[4.4]nonan-7-yl)ethanone
CID 131683888
1-[7-[(4-fluorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
CID 155837220
N-methyl-N-[[(3R,5R)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]propan-2-amine
CID 98814668
N-methyl-N-[[(3R,5S)-7-(pyridin-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]propan-2-amine
CID 124519988
N-[[(3S,5S)-7-[(4-methoxyphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]-N-methylpropan-2-amine
CID 97375228
2-(5-fluoro-2-pyridinyl)-1-(7-prop-2-enyl-2,7-diazaspiro[3.4]octan-2-yl)ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155869371
2-(4-fluorophenyl)-1-[7-(morpholin-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155852672
1-[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone;2,2,2-trifluoroacetic acid
CID 155869389

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-pyridinyl)-1-[3-[[methyl(propan-2-yl)amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(5-fluoro-2-pyridinyl)-1-[3-[[methyl(propan-2-yl)amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone;2,2,2-trifluoroacetic acid (CID 171693585) is 2-(5-fluoro-2-pyridinyl)-1-[3-[[methyl(propan-2-yl)amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(5-fluoro-2-pyridinyl)-1-[3-[[methyl(propan-2-yl)amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(5-fluoro-2-pyridinyl)-1-[3-[[methyl(propan-2-yl)amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone;2,2,2-trifluoroacetic acid is CC(C)N(C)CC1COC2(COCCN(C(=O)Cc3ccc(F)cn3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(5-fluoro-2-pyridinyl)-1-[3-[[methyl(propan-2-yl)amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is PGLLWXMKAAMFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN3O3.C2HF3O2/c1-15(2)23(3)11-16-9-20(27-12-16)13-24(6-7-26-14-20)19(25)8-18-5-4-17(21)10-22-18;3-2(4,5)1(6)7/h4-5,10,15-16H,6-9,11-14H2,1-3H3;(H,6,7).
What are the key properties of 2-(5-fluoro-2-pyridinyl)-1-[3-[[methyl(propan-2-yl)amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone;2,2,2-trifluoroacetic acid?
2-(5-fluoro-2-pyridinyl)-1-[3-[[methyl(propan-2-yl)amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 493.50 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-pyridinyl)-1-[3-[[methyl(propan-2-yl)amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171693585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).