2-[4-[5-[5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]piperazin-1-yl]acetic acid

C25H25FN4O4 — CID 69446416

IUPAC2-[4-[5-[5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]piperazin-1-yl]acetic acid
SMILESCC1(C)OC(=C2C(=O)Nc3ccc(F)cc32)C=C1c1ccc(N2CCN(CC(=O)O)CC2)nc1
InChIInChI=1S/C25H25FN4O4/c1-25(2)18(12-20(34-25)23-17-11-16(26)4-5-19(17)28-24(23)33)15-3-6-21(27-13-15)30-9-7-29(8-10-30)14-22(31)32/h3-6,11-13H,7-10,14H2,1-2H3,(H,28,33)(H,31,32)
InChIKeyQPGYUCKKEGXGAS-UHFFFAOYSA-N
MW464.50 g/mol
LogP2.98
Rot. Bonds4

About 2-[4-[5-[5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]piperazin-1-yl]acetic acid

2-[4-[5-[5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]piperazin-1-yl]acetic acid (PubChem CID 69446416) has the molecular formula C25H25FN4O4 and a molecular weight of 464.50 g/mol. Its IUPAC name is 2-[4-[5-[5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-[5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]piperazin-1-yl]acetic acid
PubChem CID69446416
Molecular FormulaC25H25FN4O4
Molecular Weight464.50 g/mol
Exact Mass464.19
IUPAC Name2-[4-[5-[5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]piperazin-1-yl]acetic acid
SMILESCC1(C)OC(=C2C(=O)Nc3ccc(F)cc32)C=C1c1ccc(N2CCN(CC(=O)O)CC2)nc1
InChIInChI=1S/C25H25FN4O4/c1-25(2)18(12-20(34-25)23-17-11-16(26)4-5-19(17)28-24(23)33)15-3-6-21(27-13-15)30-9-7-29(8-10-30)14-22(31)32/h3-6,11-13H,7-10,14H2,1-2H3,(H,28,33)(H,31,32)
InChIKeyQPGYUCKKEGXGAS-UHFFFAOYSA-N
XLogP2.98
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[5-[5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 69449965
(3E)-5-fluoro-3-[4-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 58926352
5-fluoro-3-[4-[6-(3-hydroxypiperidin-1-yl)-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 69451420
6-fluoro-3-[4-[6-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 69409294
2-[[(2S)-1-[5-[(5E)-5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 129159243
4-[5-[(5E)-5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid
CID 129244823
(3E)-3-[4-(6-amino-3-pyridinyl)-5,5-dimethylfuran-2-ylidene]-5-fluoro-1H-indol-2-one
CID 129158319
(3E)-3-[4-[6-[ethyl(2-hydroxyethyl)amino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-1H-indol-2-one
CID 58926120
6-fluoro-3-[4-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 69409436
(3E)-3-[4-[6-[[(1R,2R,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]methylamino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-1H-indol-2-one
CID 58926218
2-[4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]acetic acid
CID 58926197
(3E)-6-fluoro-3-[4-[6-[2-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 58926267

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[5-[5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]piperazin-1-yl]acetic acid (CID 69446416) is 2-[4-[5-[5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[5-[5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[5-[5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]piperazin-1-yl]acetic acid is CC1(C)OC(=C2C(=O)Nc3ccc(F)cc32)C=C1c1ccc(N2CCN(CC(=O)O)CC2)nc1.
What is the InChIKey of 2-[4-[5-[5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]piperazin-1-yl]acetic acid?
The InChIKey is QPGYUCKKEGXGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O4/c1-25(2)18(12-20(34-25)23-17-11-16(26)4-5-19(17)28-24(23)33)15-3-6-21(27-13-15)30-9-7-29(8-10-30)14-22(31)32/h3-6,11-13H,7-10,14H2,1-2H3,(H,28,33)(H,31,32).
What are the key properties of 2-[4-[5-[5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]piperazin-1-yl]acetic acid?
2-[4-[5-[5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]piperazin-1-yl]acetic acid has a molecular weight of 464.50 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 69446416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).