1-[4-[fluoro(phenyl)methylidene]piperidin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione

C22H20FN3O3 — CID 5279820

IUPAC1-[4-[fluoro(phenyl)methylidene]piperidin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
SMILESCOc1ccnc2[nH]cc(C(=O)C(=O)N3CCC(=C(F)c4ccccc4)CC3)c12
InChIInChI=1S/C22H20FN3O3/c1-29-17-7-10-24-21-18(17)16(13-25-21)20(27)22(28)26-11-8-15(9-12-26)19(23)14-5-3-2-4-6-14/h2-7,10,13H,8-9,11-12H2,1H3,(H,24,25)
InChIKeyBPEUYNLOUNIFQA-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.76
Rot. Bonds4

About 1-[4-[fluoro(phenyl)methylidene]piperidin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione

1-[4-[fluoro(phenyl)methylidene]piperidin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione (PubChem CID 5279820) has the molecular formula C22H20FN3O3 and a molecular weight of 393.42 g/mol. Its IUPAC name is 1-[4-[fluoro(phenyl)methylidene]piperidin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-[fluoro(phenyl)methylidene]piperidin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
PubChem CID5279820
Molecular FormulaC22H20FN3O3
Molecular Weight393.42 g/mol
Exact Mass393.15
IUPAC Name1-[4-[fluoro(phenyl)methylidene]piperidin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
SMILESCOc1ccnc2[nH]cc(C(=O)C(=O)N3CCC(=C(F)c4ccccc4)CC3)c12
InChIInChI=1S/C22H20FN3O3/c1-29-17-7-10-24-21-18(17)16(13-25-21)20(27)22(28)26-11-8-15(9-12-26)19(23)14-5-3-2-4-6-14/h2-7,10,13H,8-9,11-12H2,1H3,(H,24,25)
InChIKeyBPEUYNLOUNIFQA-UHFFFAOYSA-N
XLogP3.76
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[fluoro(phenyl)methylidene]piperidin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione?
The IUPAC name of 1-[4-[fluoro(phenyl)methylidene]piperidin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione (CID 5279820) is 1-[4-[fluoro(phenyl)methylidene]piperidin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[4-[fluoro(phenyl)methylidene]piperidin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-[4-[fluoro(phenyl)methylidene]piperidin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione is COc1ccnc2[nH]cc(C(=O)C(=O)N3CCC(=C(F)c4ccccc4)CC3)c12.
What is the InChIKey of 1-[4-[fluoro(phenyl)methylidene]piperidin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione?
The InChIKey is BPEUYNLOUNIFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3/c1-29-17-7-10-24-21-18(17)16(13-25-21)20(27)22(28)26-11-8-15(9-12-26)19(23)14-5-3-2-4-6-14/h2-7,10,13H,8-9,11-12H2,1H3,(H,24,25).
What are the key properties of 1-[4-[fluoro(phenyl)methylidene]piperidin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione?
1-[4-[fluoro(phenyl)methylidene]piperidin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione has a molecular weight of 393.42 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[fluoro(phenyl)methylidene]piperidin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione is sourced from PubChem (CID 5279820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).