1-[2-[[5-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]pyrrolidin-2-one

C28H27FN4O2 — CID 134528485

IUPAC1-[2-[[5-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]pyrrolidin-2-one
SMILESCC/C(=C(/c1ccc(OCCN2CCCC2=O)nc1)c1ccc2n[nH]c(F)c2c1)c1ccccc1
InChIInChI=1S/C28H27FN4O2/c1-2-22(19-7-4-3-5-8-19)27(20-10-12-24-23(17-20)28(29)32-31-24)21-11-13-25(30-18-21)35-16-15-33-14-6-9-26(33)34/h3-5,7-8,10-13,17-18H,2,6,9,14-16H2,1H3,(H,31,32)/b27-22-
InChIKeyZOTYCESYQDJMAI-QYQHSDTDSA-N
MW470.55 g/mol
LogP5.47
Rot. Bonds8

About 1-[2-[[5-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]pyrrolidin-2-one

1-[2-[[5-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]pyrrolidin-2-one (PubChem CID 134528485) has the molecular formula C28H27FN4O2 and a molecular weight of 470.55 g/mol. Its IUPAC name is 1-[2-[[5-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[[5-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]pyrrolidin-2-one
PubChem CID134528485
Molecular FormulaC28H27FN4O2
Molecular Weight470.55 g/mol
Exact Mass470.21
IUPAC Name1-[2-[[5-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]pyrrolidin-2-one
SMILESCC/C(=C(/c1ccc(OCCN2CCCC2=O)nc1)c1ccc2n[nH]c(F)c2c1)c1ccccc1
InChIInChI=1S/C28H27FN4O2/c1-2-22(19-7-4-3-5-8-19)27(20-10-12-24-23(17-20)28(29)32-31-24)21-11-13-25(30-18-21)35-16-15-33-14-6-9-26(33)34/h3-5,7-8,10-13,17-18H,2,6,9,14-16H2,1H3,(H,31,32)/b27-22-
InChIKeyZOTYCESYQDJMAI-QYQHSDTDSA-N
XLogP5.47
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.55
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[[5-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]pyrrolidin-2-one (CID 134528485) is 1-[2-[[5-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[[5-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[[5-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]pyrrolidin-2-one is CC/C(=C(/c1ccc(OCCN2CCCC2=O)nc1)c1ccc2n[nH]c(F)c2c1)c1ccccc1.
What is the InChIKey of 1-[2-[[5-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]pyrrolidin-2-one?
The InChIKey is ZOTYCESYQDJMAI-QYQHSDTDSA-N. The full InChI is InChI=1S/C28H27FN4O2/c1-2-22(19-7-4-3-5-8-19)27(20-10-12-24-23(17-20)28(29)32-31-24)21-11-13-25(30-18-21)35-16-15-33-14-6-9-26(33)34/h3-5,7-8,10-13,17-18H,2,6,9,14-16H2,1H3,(H,31,32)/b27-22-.
What are the key properties of 1-[2-[[5-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]pyrrolidin-2-one?
1-[2-[[5-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]pyrrolidin-2-one has a molecular weight of 470.55 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 134528485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).