2-(3-fluorophenoxy)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-1-one

C21H22FN3O2 — CID 86829901

IUPAC2-(3-fluorophenoxy)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-1-one
SMILESCC(Oc1cccc(F)c1)C(=O)N1CCC(c2c[nH]c3ncccc23)CC1
InChIInChI=1S/C21H22FN3O2/c1-14(27-17-5-2-4-16(22)12-17)21(26)25-10-7-15(8-11-25)19-13-24-20-18(19)6-3-9-23-20/h2-6,9,12-15H,7-8,10-11H2,1H3,(H,23,24)
InChIKeyFKIKZCMSJSQRQB-UHFFFAOYSA-N
MW367.42 g/mol
LogP3.88
Rot. Bonds4

About 2-(3-fluorophenoxy)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-1-one

2-(3-fluorophenoxy)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-1-one (PubChem CID 86829901) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is 2-(3-fluorophenoxy)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(3-fluorophenoxy)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-1-one
PubChem CID86829901
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Name2-(3-fluorophenoxy)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-1-one
SMILESCC(Oc1cccc(F)c1)C(=O)N1CCC(c2c[nH]c3ncccc23)CC1
InChIInChI=1S/C21H22FN3O2/c1-14(27-17-5-2-4-16(22)12-17)21(26)25-10-7-15(8-11-25)19-13-24-20-18(19)6-3-9-23-20/h2-6,9,12-15H,7-8,10-11H2,1H3,(H,23,24)
InChIKeyFKIKZCMSJSQRQB-UHFFFAOYSA-N
XLogP3.88
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 ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-phenoxy-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-1-one
CID 124731707
4-[1-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-2-yl]oxybenzonitrile
CID 55836693
(4-methoxyphenyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone
CID 162749250
N-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carbonyl]phenyl]acetamide
CID 51118955
3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidine-1-carbonyl fluoride
CID 89186227
1-(4-acetylpiperazin-1-yl)-2-(3-fluorophenoxy)propan-1-one
CID 86925844
isoquinolin-3-yl-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone
CID 162749283
N-[4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carbonyl]phenyl]acetamide
CID 162749484
(4-chloro-2-methoxyphenyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone
CID 136579367
methyl N-[2-fluoro-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carbonyl]phenyl]carbamate
CID 162749416
1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone
CID 56552955
4-[(3S)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]pyrrolidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 136774977

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenoxy)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 2-(3-fluorophenoxy)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-1-one (CID 86829901) is 2-(3-fluorophenoxy)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-(3-fluorophenoxy)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-(3-fluorophenoxy)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-1-one is CC(Oc1cccc(F)c1)C(=O)N1CCC(c2c[nH]c3ncccc23)CC1.
What is the InChIKey of 2-(3-fluorophenoxy)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-1-one?
The InChIKey is FKIKZCMSJSQRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2/c1-14(27-17-5-2-4-16(22)12-17)21(26)25-10-7-15(8-11-25)19-13-24-20-18(19)6-3-9-23-20/h2-6,9,12-15H,7-8,10-11H2,1H3,(H,23,24).
What are the key properties of 2-(3-fluorophenoxy)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-1-one?
2-(3-fluorophenoxy)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-1-one has a molecular weight of 367.42 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenoxy)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 86829901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).