1-[(2S,3R)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid)

C22H23F6N3O6 — CID 155826526

IUPAC1-[(2S,3R)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCO[C@@H]1CCN(C(=O)Cc2ccccn2)[C@H]1Cc1ccncc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N3O2.2C2HF3O2/c1-23-17-7-11-21(16(17)12-14-5-9-19-10-6-14)18(22)13-15-4-2-3-8-20-15;2*3-2(4,5)1(6)7/h2-6,8-10,16-17H,7,11-13H2,1H3;2*(H,6,7)/t16-,17+;;/m0../s1
InChIKeyXWEBHBWTRCTVOV-UXHRTOHASA-N
MW539.43 g/mol
LogP3.14
Rot. Bonds5

About 1-[(2S,3R)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid)

1-[(2S,3R)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155826526) has the molecular formula C22H23F6N3O6 and a molecular weight of 539.43 g/mol. Its IUPAC name is 1-[(2S,3R)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[(2S,3R)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID155826526
Molecular FormulaC22H23F6N3O6
Molecular Weight539.43 g/mol
Exact Mass539.15
IUPAC Name1-[(2S,3R)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCO[C@@H]1CCN(C(=O)Cc2ccccn2)[C@H]1Cc1ccncc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N3O2.2C2HF3O2/c1-23-17-7-11-21(16(17)12-14-5-9-19-10-6-14)18(22)13-15-4-2-3-8-20-15;2*3-2(4,5)1(6)7/h2-6,8-10,16-17H,7,11-13H2,1H3;2*(H,6,7)/t16-,17+;;/m0../s1
InChIKeyXWEBHBWTRCTVOV-UXHRTOHASA-N
XLogP3.14
TPSA129.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.43
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2S,3S)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone
CID 97470809
1-[(2R,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-pyridin-2-ylethanone
CID 124820733
1-[(2S,3S)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone
CID 97470784
2-[[(2S,3S)-3-ethoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 171697027
[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155838622
1-[(2S,3R)-3-(dimethylamino)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155849684
2-[[(3S,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]methyl]pyridine;2,2,2-trifluoroacetic acid
CID 171696381
[(2R,3R)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 124790437
[(2S,3R)-2-benzyl-3-methoxypyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone
CID 97470131
2-(3-fluorophenyl)-1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone
CID 97391881
1-[(2R,3R)-3-ethoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 155848371
1-[(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-pyridin-2-ylethanone
CID 97420783

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[(2S,3R)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid) (CID 155826526) is 1-[(2S,3R)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[(2S,3R)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[(2S,3R)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid) is CO[C@@H]1CCN(C(=O)Cc2ccccn2)[C@H]1Cc1ccncc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(2S,3R)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XWEBHBWTRCTVOV-UXHRTOHASA-N. The full InChI is InChI=1S/C18H21N3O2.2C2HF3O2/c1-23-17-7-11-21(16(17)12-14-5-9-19-10-6-14)18(22)13-15-4-2-3-8-20-15;2*3-2(4,5)1(6)7/h2-6,8-10,16-17H,7,11-13H2,1H3;2*(H,6,7)/t16-,17+;;/m0../s1.
What are the key properties of 1-[(2S,3R)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid)?
1-[(2S,3R)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 539.43 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155826526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).