3-[4-[1-(3-fluorophenyl)ethyl]piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine

C19H21FN4O2S — CID 55989267

IUPAC3-[4-[1-(3-fluorophenyl)ethyl]piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine
SMILESCC(c1cccc(F)c1)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1
InChIInChI=1S/C19H21FN4O2S/c1-14(15-4-2-5-16(20)12-15)23-8-10-24(11-9-23)27(25,26)18-13-22-19-17(18)6-3-7-21-19/h2-7,12-14H,8-11H2,1H3,(H,21,22)
InChIKeyMWRUIEIGDYIMGC-UHFFFAOYSA-N
MW388.47 g/mol
LogP2.77
Rot. Bonds4

About 3-[4-[1-(3-fluorophenyl)ethyl]piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine

3-[4-[1-(3-fluorophenyl)ethyl]piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine (PubChem CID 55989267) has the molecular formula C19H21FN4O2S and a molecular weight of 388.47 g/mol. Its IUPAC name is 3-[4-[1-(3-fluorophenyl)ethyl]piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[4-[1-(3-fluorophenyl)ethyl]piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine
PubChem CID55989267
Molecular FormulaC19H21FN4O2S
Molecular Weight388.47 g/mol
Exact Mass388.14
IUPAC Name3-[4-[1-(3-fluorophenyl)ethyl]piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine
SMILESCC(c1cccc(F)c1)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1
InChIInChI=1S/C19H21FN4O2S/c1-14(15-4-2-5-16(20)12-15)23-8-10-24(11-9-23)27(25,26)18-13-22-19-17(18)6-3-7-21-19/h2-7,12-14H,8-11H2,1H3,(H,21,22)
InChIKeyMWRUIEIGDYIMGC-UHFFFAOYSA-N
XLogP2.77
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanoic acid
CID 125149524
2-phenyl-5-[1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethyl]-1,3,4-oxadiazole
CID 55988104
N-(3-fluoro-4-methylphenyl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanamide
CID 55989533
3-methyl-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]butan-1-one
CID 47067815
3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine
CID 47068629
1-[(1S)-1-(3-fluorophenyl)ethyl]-4-(4-methylphenyl)sulfonylpiperazine
CID 51966767
N-propan-2-yl-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]benzenesulfonamide
CID 55974107
1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperidine-4-carbaldehyde
CID 63845027
1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidin-3-ol
CID 55132702
5-methyl-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-1,3-thiazole
CID 133349069
N-(1-cyanocyclohexyl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanamide
CID 55988494
3-(3,5-dimethylpiperazin-1-yl)sulfonyl-1H-pyrrolo[2,3-b]pyridine
CID 63874430

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(3-fluorophenyl)ethyl]piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[4-[1-(3-fluorophenyl)ethyl]piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine (CID 55989267) is 3-[4-[1-(3-fluorophenyl)ethyl]piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[4-[1-(3-fluorophenyl)ethyl]piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[4-[1-(3-fluorophenyl)ethyl]piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine is CC(c1cccc(F)c1)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1.
What is the InChIKey of 3-[4-[1-(3-fluorophenyl)ethyl]piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is MWRUIEIGDYIMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O2S/c1-14(15-4-2-5-16(20)12-15)23-8-10-24(11-9-23)27(25,26)18-13-22-19-17(18)6-3-7-21-19/h2-7,12-14H,8-11H2,1H3,(H,21,22).
What are the key properties of 3-[4-[1-(3-fluorophenyl)ethyl]piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine?
3-[4-[1-(3-fluorophenyl)ethyl]piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 388.47 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(3-fluorophenyl)ethyl]piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 55989267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).