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

C32H32F3N5O2 — CID 134519325

IUPAC(E)-1-pyrrolidin-1-yl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]but-2-en-1-one
SMILESO=C(/C=C/CNCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3[nH]ncc3c2)cn1)N1CCCC1
InChIInChI=1S/C32H32F3N5O2/c33-32(34,35)20-27(23-7-2-1-3-8-23)31(24-10-12-28-26(19-24)22-38-39-28)25-11-13-29(37-21-25)42-18-15-36-14-6-9-30(41)40-16-4-5-17-40/h1-3,6-13,19,21-22,36H,4-5,14-18,20H2,(H,38,39)/b9-6+,31-27-
InChIKeyFICZCZUZVUGMNG-PKSKTZBOSA-N
MW575.64 g/mol
LogP6.02
Rot. Bonds11

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

(E)-1-pyrrolidin-1-yl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]but-2-en-1-one (PubChem CID 134519325) has the molecular formula C32H32F3N5O2 and a molecular weight of 575.64 g/mol. Its IUPAC name is (E)-1-pyrrolidin-1-yl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-pyrrolidin-1-yl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]but-2-en-1-one
PubChem CID134519325
Molecular FormulaC32H32F3N5O2
Molecular Weight575.64 g/mol
Exact Mass575.25
IUPAC Name(E)-1-pyrrolidin-1-yl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]but-2-en-1-one
SMILESO=C(/C=C/CNCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3[nH]ncc3c2)cn1)N1CCCC1
InChIInChI=1S/C32H32F3N5O2/c33-32(34,35)20-27(23-7-2-1-3-8-23)31(24-10-12-28-26(19-24)22-38-39-28)25-11-13-29(37-21-25)42-18-15-36-14-6-9-30(41)40-16-4-5-17-40/h1-3,6-13,19,21-22,36H,4-5,14-18,20H2,(H,38,39)/b9-6+,31-27-
InChIKeyFICZCZUZVUGMNG-PKSKTZBOSA-N
XLogP6.02
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.64
LogP ≤ 56.02
H-Bond Donors ≤ 52
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 (E)-1-pyrrolidin-1-yl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]but-2-en-1-one?
The IUPAC name of (E)-1-pyrrolidin-1-yl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]but-2-en-1-one (CID 134519325) is (E)-1-pyrrolidin-1-yl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]but-2-en-1-one.
What is the SMILES notation for (E)-1-pyrrolidin-1-yl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]but-2-en-1-one?
The canonical SMILES for (E)-1-pyrrolidin-1-yl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]but-2-en-1-one is O=C(/C=C/CNCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3[nH]ncc3c2)cn1)N1CCCC1.
What is the InChIKey of (E)-1-pyrrolidin-1-yl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]but-2-en-1-one?
The InChIKey is FICZCZUZVUGMNG-PKSKTZBOSA-N. The full InChI is InChI=1S/C32H32F3N5O2/c33-32(34,35)20-27(23-7-2-1-3-8-23)31(24-10-12-28-26(19-24)22-38-39-28)25-11-13-29(37-21-25)42-18-15-36-14-6-9-30(41)40-16-4-5-17-40/h1-3,6-13,19,21-22,36H,4-5,14-18,20H2,(H,38,39)/b9-6+,31-27-.
What are the key properties of (E)-1-pyrrolidin-1-yl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]but-2-en-1-one?
(E)-1-pyrrolidin-1-yl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]but-2-en-1-one has a molecular weight of 575.64 g/mol, XLogP of 6.02, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-pyrrolidin-1-yl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]but-2-en-1-one is sourced from PubChem (CID 134519325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).