1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone

C20H19F3N4O4S — CID 55973971

IUPAC1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
SMILESO=C(COc1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1
InChIInChI=1S/C20H19F3N4O4S/c21-20(22,23)14-3-1-4-15(11-14)31-13-18(28)26-7-9-27(10-8-26)32(29,30)17-12-25-19-16(17)5-2-6-24-19/h1-6,11-12H,7-10,13H2,(H,24,25)
InChIKeyUPJMEBGIHUQPRX-UHFFFAOYSA-N
MW468.46 g/mol
LogP2.49
Rot. Bonds5

About 1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone

1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone (PubChem CID 55973971) has the molecular formula C20H19F3N4O4S and a molecular weight of 468.46 g/mol. Its IUPAC name is 1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone.

Molecular Properties

Compound Name1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
PubChem CID55973971
Molecular FormulaC20H19F3N4O4S
Molecular Weight468.46 g/mol
Exact Mass468.11
IUPAC Name1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
SMILESO=C(COc1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1
InChIInChI=1S/C20H19F3N4O4S/c21-20(22,23)14-3-1-4-15(11-14)31-13-18(28)26-7-9-27(10-8-26)32(29,30)17-12-25-19-16(17)5-2-6-24-19/h1-6,11-12H,7-10,13H2,(H,24,25)
InChIKeyUPJMEBGIHUQPRX-UHFFFAOYSA-N
XLogP2.49
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethyl]-5-(trifluoromethyl)pyridin-2-one
CID 55974361
2-(4-acetyl-2-methoxyphenoxy)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethanone
CID 55973710
1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]hexan-1-one
CID 51123164
3-(3,5-dimethylpyrazol-1-yl)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propan-1-one
CID 55975005
[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone
CID 55982609
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[3,5-bis(trifluoromethyl)phenoxy]ethanone
CID 2544511
1-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone;hydrochloride
CID 119415304
[(2S,4S)-2-methylpiperidin-4-yl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone
CID 120625160
2-(3-chloro-4-fluorophenoxy)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 55558781
2-phenoxy-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 4812262
2-[(3-methoxyphenyl)methoxy]-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propan-1-one
CID 55973986
3-nitro-N-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethyl]benzamide
CID 55975384

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone?
The IUPAC name of 1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone (CID 55973971) is 1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone.
What is the SMILES notation for 1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone?
The canonical SMILES for 1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone is O=C(COc1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1.
What is the InChIKey of 1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone?
The InChIKey is UPJMEBGIHUQPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O4S/c21-20(22,23)14-3-1-4-15(11-14)31-13-18(28)26-7-9-27(10-8-26)32(29,30)17-12-25-19-16(17)5-2-6-24-19/h1-6,11-12H,7-10,13H2,(H,24,25).
What are the key properties of 1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone?
1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone has a molecular weight of 468.46 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone is sourced from PubChem (CID 55973971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).