2-[1-(2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)piperidin-4-ylidene]-2-(4-fluorophenyl)acetonitrile

C21H19FN4O — CID 166108463

IUPAC2-[1-(2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)piperidin-4-ylidene]-2-(4-fluorophenyl)acetonitrile
SMILESN#CC(=C1CCN(C(=O)N2CCc3cccnc32)CC1)c1ccc(F)cc1
InChIInChI=1S/C21H19FN4O/c22-18-5-3-15(4-6-18)19(14-23)16-7-11-25(12-8-16)21(27)26-13-9-17-2-1-10-24-20(17)26/h1-6,10H,7-9,11-13H2
InChIKeyUSFHXRSUEPLRSE-UHFFFAOYSA-N
MW362.41 g/mol
LogP3.78
Rot. Bonds1

About 2-[1-(2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)piperidin-4-ylidene]-2-(4-fluorophenyl)acetonitrile

2-[1-(2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)piperidin-4-ylidene]-2-(4-fluorophenyl)acetonitrile (PubChem CID 166108463) has the molecular formula C21H19FN4O and a molecular weight of 362.41 g/mol. Its IUPAC name is 2-[1-(2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)piperidin-4-ylidene]-2-(4-fluorophenyl)acetonitrile.

Molecular Properties

Compound Name2-[1-(2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)piperidin-4-ylidene]-2-(4-fluorophenyl)acetonitrile
PubChem CID166108463
Molecular FormulaC21H19FN4O
Molecular Weight362.41 g/mol
Exact Mass362.15
IUPAC Name2-[1-(2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)piperidin-4-ylidene]-2-(4-fluorophenyl)acetonitrile
SMILESN#CC(=C1CCN(C(=O)N2CCc3cccnc32)CC1)c1ccc(F)cc1
InChIInChI=1S/C21H19FN4O/c22-18-5-3-15(4-6-18)19(14-23)16-7-11-25(12-8-16)21(27)26-13-9-17-2-1-10-24-20(17)26/h1-6,10H,7-9,11-13H2
InChIKeyUSFHXRSUEPLRSE-UHFFFAOYSA-N
XLogP3.78
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)piperidin-4-ylidene]-2-(4-fluorophenyl)acetonitrile?
The IUPAC name of 2-[1-(2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)piperidin-4-ylidene]-2-(4-fluorophenyl)acetonitrile (CID 166108463) is 2-[1-(2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)piperidin-4-ylidene]-2-(4-fluorophenyl)acetonitrile.
What is the SMILES notation for 2-[1-(2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)piperidin-4-ylidene]-2-(4-fluorophenyl)acetonitrile?
The canonical SMILES for 2-[1-(2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)piperidin-4-ylidene]-2-(4-fluorophenyl)acetonitrile is N#CC(=C1CCN(C(=O)N2CCc3cccnc32)CC1)c1ccc(F)cc1.
What is the InChIKey of 2-[1-(2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)piperidin-4-ylidene]-2-(4-fluorophenyl)acetonitrile?
The InChIKey is USFHXRSUEPLRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O/c22-18-5-3-15(4-6-18)19(14-23)16-7-11-25(12-8-16)21(27)26-13-9-17-2-1-10-24-20(17)26/h1-6,10H,7-9,11-13H2.
What are the key properties of 2-[1-(2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)piperidin-4-ylidene]-2-(4-fluorophenyl)acetonitrile?
2-[1-(2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)piperidin-4-ylidene]-2-(4-fluorophenyl)acetonitrile has a molecular weight of 362.41 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)piperidin-4-ylidene]-2-(4-fluorophenyl)acetonitrile is sourced from PubChem (CID 166108463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).