2-(3-fluoro-4-methoxyphenyl)-1-[(3S)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)piperidin-1-yl]ethanone

C21H22FN3O2 — CID 92597487

IUPAC2-(3-fluoro-4-methoxyphenyl)-1-[(3S)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)piperidin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCC[C@H](c3cc4ncccc4[nH]3)C2)cc1F
InChIInChI=1S/C21H22FN3O2/c1-27-20-7-6-14(10-16(20)22)11-21(26)25-9-3-4-15(13-25)18-12-19-17(24-18)5-2-8-23-19/h2,5-8,10,12,15,24H,3-4,9,11,13H2,1H3/t15-/m0/s1
InChIKeyQSGSCBZYIDXPOT-HNNXBMFYSA-N
MW367.42 g/mol
LogP3.66
Rot. Bonds4

About 2-(3-fluoro-4-methoxyphenyl)-1-[(3S)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)piperidin-1-yl]ethanone

2-(3-fluoro-4-methoxyphenyl)-1-[(3S)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)piperidin-1-yl]ethanone (PubChem CID 92597487) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is 2-(3-fluoro-4-methoxyphenyl)-1-[(3S)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-fluoro-4-methoxyphenyl)-1-[(3S)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)piperidin-1-yl]ethanone
PubChem CID92597487
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Name2-(3-fluoro-4-methoxyphenyl)-1-[(3S)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)piperidin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCC[C@H](c3cc4ncccc4[nH]3)C2)cc1F
InChIInChI=1S/C21H22FN3O2/c1-27-20-7-6-14(10-16(20)22)11-21(26)25-9-3-4-15(13-25)18-12-19-17(24-18)5-2-8-23-19/h2,5-8,10,12,15,24H,3-4,9,11,13H2,1H3/t15-/m0/s1
InChIKeyQSGSCBZYIDXPOT-HNNXBMFYSA-N
XLogP3.66
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methoxyphenyl)-1-[3-(1H-pyrrolo[3,2-b]pyridin-2-yl)piperidin-1-yl]ethanone
CID 110236396
7-[(3R)-1-[2-(3-fluoro-4-methoxyphenyl)acetyl]pyrrolidin-3-yl]-6H-1,6-naphthyridin-5-one
CID 92597472
(2,3-dimethoxyphenyl)-[3-(1H-pyrrolo[3,2-b]pyridin-2-yl)piperidin-1-yl]methanone
CID 110236393
[5-(methoxymethyl)furan-2-yl]-[(3R)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)piperidin-1-yl]methanone
CID 95850835
(4-methoxy-1-methylindol-2-yl)-[3-(1H-pyrrolo[3,2-b]pyridin-2-yl)piperidin-1-yl]methanone
CID 110236417
N-[2-methoxy-5-[3-(1H-pyrrolo[3,2-b]pyridin-2-yl)piperidin-1-yl]sulfonylphenyl]acetamide
CID 110236459
2-(3-methoxyphenyl)-1-[3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone
CID 110236382
1-(azepan-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 60667511
2-(4-methoxy-3-methylphenyl)-1-(3-pyrimidin-2-yloxypiperidin-1-yl)ethanone
CID 122257488
2-(4-fluorophenyl)-1-[3-(1H-indol-2-yl)piperidin-1-yl]ethanone
CID 113088564
1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 92597470
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 119634986

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methoxyphenyl)-1-[(3S)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(3-fluoro-4-methoxyphenyl)-1-[(3S)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)piperidin-1-yl]ethanone (CID 92597487) is 2-(3-fluoro-4-methoxyphenyl)-1-[(3S)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-fluoro-4-methoxyphenyl)-1-[(3S)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3-fluoro-4-methoxyphenyl)-1-[(3S)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)piperidin-1-yl]ethanone is COc1ccc(CC(=O)N2CCC[C@H](c3cc4ncccc4[nH]3)C2)cc1F.
What is the InChIKey of 2-(3-fluoro-4-methoxyphenyl)-1-[(3S)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)piperidin-1-yl]ethanone?
The InChIKey is QSGSCBZYIDXPOT-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22FN3O2/c1-27-20-7-6-14(10-16(20)22)11-21(26)25-9-3-4-15(13-25)18-12-19-17(24-18)5-2-8-23-19/h2,5-8,10,12,15,24H,3-4,9,11,13H2,1H3/t15-/m0/s1.
What are the key properties of 2-(3-fluoro-4-methoxyphenyl)-1-[(3S)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)piperidin-1-yl]ethanone?
2-(3-fluoro-4-methoxyphenyl)-1-[(3S)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)piperidin-1-yl]ethanone has a molecular weight of 367.42 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methoxyphenyl)-1-[(3S)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 92597487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).