(3E)-3-[2-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]ethylidene]pyrrolidin-2-one

C30H27F4N5O2 — CID 134519230

IUPAC(3E)-3-[2-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]ethylidene]pyrrolidin-2-one
SMILESO=C1NCC/C1=C\CNCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cn1
InChIInChI=1S/C30H27F4N5O2/c31-28-23-16-21(6-8-25(23)38-39-28)27(24(17-30(32,33)34)19-4-2-1-3-5-19)22-7-9-26(37-18-22)41-15-14-35-12-10-20-11-13-36-29(20)40/h1-10,16,18,35H,11-15,17H2,(H,36,40)(H,38,39)/b20-10+,27-24-
InChIKeyJUADRDQORAZAIT-PLGHIOAOSA-N
MW565.57 g/mol
LogP5.42
Rot. Bonds10

About (3E)-3-[2-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]ethylidene]pyrrolidin-2-one

(3E)-3-[2-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]ethylidene]pyrrolidin-2-one (PubChem CID 134519230) has the molecular formula C30H27F4N5O2 and a molecular weight of 565.57 g/mol. Its IUPAC name is (3E)-3-[2-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]ethylidene]pyrrolidin-2-one.

Molecular Properties

Compound Name(3E)-3-[2-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]ethylidene]pyrrolidin-2-one
PubChem CID134519230
Molecular FormulaC30H27F4N5O2
Molecular Weight565.57 g/mol
Exact Mass565.21
IUPAC Name(3E)-3-[2-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]ethylidene]pyrrolidin-2-one
SMILESO=C1NCC/C1=C\CNCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cn1
InChIInChI=1S/C30H27F4N5O2/c31-28-23-16-21(6-8-25(23)38-39-28)27(24(17-30(32,33)34)19-4-2-1-3-5-19)22-7-9-26(37-18-22)41-15-14-35-12-10-20-11-13-36-29(20)40/h1-10,16,18,35H,11-15,17H2,(H,36,40)(H,38,39)/b20-10+,27-24-
InChIKeyJUADRDQORAZAIT-PLGHIOAOSA-N
XLogP5.42
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.57
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[2-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]ethylidene]pyrrolidin-2-one?
The IUPAC name of (3E)-3-[2-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]ethylidene]pyrrolidin-2-one (CID 134519230) is (3E)-3-[2-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]ethylidene]pyrrolidin-2-one.
What is the SMILES notation for (3E)-3-[2-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]ethylidene]pyrrolidin-2-one?
The canonical SMILES for (3E)-3-[2-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]ethylidene]pyrrolidin-2-one is O=C1NCC/C1=C\CNCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cn1.
What is the InChIKey of (3E)-3-[2-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]ethylidene]pyrrolidin-2-one?
The InChIKey is JUADRDQORAZAIT-PLGHIOAOSA-N. The full InChI is InChI=1S/C30H27F4N5O2/c31-28-23-16-21(6-8-25(23)38-39-28)27(24(17-30(32,33)34)19-4-2-1-3-5-19)22-7-9-26(37-18-22)41-15-14-35-12-10-20-11-13-36-29(20)40/h1-10,16,18,35H,11-15,17H2,(H,36,40)(H,38,39)/b20-10+,27-24-.
What are the key properties of (3E)-3-[2-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]ethylidene]pyrrolidin-2-one?
(3E)-3-[2-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]ethylidene]pyrrolidin-2-one has a molecular weight of 565.57 g/mol, XLogP of 5.42, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[2-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]ethylidene]pyrrolidin-2-one is sourced from PubChem (CID 134519230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).