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

C22H22N4O2 — CID 55836693

IUPAC4-[1-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-2-yl]oxybenzonitrile
SMILESCC(Oc1ccc(C#N)cc1)C(=O)N1CCC(c2c[nH]c3ncccc23)CC1
InChIInChI=1S/C22H22N4O2/c1-15(28-18-6-4-16(13-23)5-7-18)22(27)26-11-8-17(9-12-26)20-14-25-21-19(20)3-2-10-24-21/h2-7,10,14-15,17H,8-9,11-12H2,1H3,(H,24,25)
InChIKeyQMPLFTMJEYGSQO-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.61
Rot. Bonds4

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

4-[1-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-2-yl]oxybenzonitrile (PubChem CID 55836693) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 4-[1-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[1-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-2-yl]oxybenzonitrile
PubChem CID55836693
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name4-[1-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-2-yl]oxybenzonitrile
SMILESCC(Oc1ccc(C#N)cc1)C(=O)N1CCC(c2c[nH]c3ncccc23)CC1
InChIInChI=1S/C22H22N4O2/c1-15(28-18-6-4-16(13-23)5-7-18)22(27)26-11-8-17(9-12-26)20-14-25-21-19(20)3-2-10-24-21/h2-7,10,14-15,17H,8-9,11-12H2,1H3,(H,24,25)
InChIKeyQMPLFTMJEYGSQO-UHFFFAOYSA-N
XLogP3.61
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
2-(3-fluorophenoxy)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-1-one
CID 86829901
(4-methoxyphenyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone
CID 162749250
2-fluoro-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carbonyl]benzonitrile
CID 162749208
4-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 46483655
6-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methyl]pyridine-3-carbonitrile
CID 146093163
3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrazine-2-carbonitrile
CID 133283992
(5-methoxypyrazin-2-yl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone
CID 162749473
ethyl 1-[2-(4-cyanophenoxy)propanoyl]piperidine-4-carboxylate
CID 47005116
isoquinolin-3-yl-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone
CID 162749283
N-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carbonyl]phenyl]acetamide
CID 51118955
4-[4-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile
CID 41310830

Frequently Asked Questions

What is the IUPAC name of 4-[1-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-2-yl]oxybenzonitrile?
The IUPAC name of 4-[1-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-2-yl]oxybenzonitrile (CID 55836693) is 4-[1-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-2-yl]oxybenzonitrile.
What is the SMILES notation for 4-[1-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-2-yl]oxybenzonitrile?
The canonical SMILES for 4-[1-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-2-yl]oxybenzonitrile is CC(Oc1ccc(C#N)cc1)C(=O)N1CCC(c2c[nH]c3ncccc23)CC1.
What is the InChIKey of 4-[1-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-2-yl]oxybenzonitrile?
The InChIKey is QMPLFTMJEYGSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-15(28-18-6-4-16(13-23)5-7-18)22(27)26-11-8-17(9-12-26)20-14-25-21-19(20)3-2-10-24-21/h2-7,10,14-15,17H,8-9,11-12H2,1H3,(H,24,25).
What are the key properties of 4-[1-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-2-yl]oxybenzonitrile?
4-[1-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-2-yl]oxybenzonitrile has a molecular weight of 374.44 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-2-yl]oxybenzonitrile is sourced from PubChem (CID 55836693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).