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

C32H31F4N5O2 — CID 134519253

IUPAC(E)-1-pyrrolidin-1-yl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-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)c2ccc3n[nH]c(F)c3c2)cn1)N1CCCC1
InChIInChI=1S/C32H31F4N5O2/c33-31-25-19-23(10-12-27(25)39-40-31)30(26(20-32(34,35)36)22-7-2-1-3-8-22)24-11-13-28(38-21-24)43-18-15-37-14-6-9-29(42)41-16-4-5-17-41/h1-3,6-13,19,21,37H,4-5,14-18,20H2,(H,39,40)/b9-6+,30-26-
InChIKeyLOGVTUAATKDREB-QZDVCQHLSA-N
MW593.63 g/mol
LogP6.16
Rot. Bonds11

About (E)-1-pyrrolidin-1-yl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-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-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]but-2-en-1-one (PubChem CID 134519253) has the molecular formula C32H31F4N5O2 and a molecular weight of 593.63 g/mol. Its IUPAC name is (E)-1-pyrrolidin-1-yl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-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-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]but-2-en-1-one
PubChem CID134519253
Molecular FormulaC32H31F4N5O2
Molecular Weight593.63 g/mol
Exact Mass593.24
IUPAC Name(E)-1-pyrrolidin-1-yl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-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)c2ccc3n[nH]c(F)c3c2)cn1)N1CCCC1
InChIInChI=1S/C32H31F4N5O2/c33-31-25-19-23(10-12-27(25)39-40-31)30(26(20-32(34,35)36)22-7-2-1-3-8-22)24-11-13-28(38-21-24)43-18-15-37-14-6-9-29(42)41-16-4-5-17-41/h1-3,6-13,19,21,37H,4-5,14-18,20H2,(H,39,40)/b9-6+,30-26-
InChIKeyLOGVTUAATKDREB-QZDVCQHLSA-N
XLogP6.16
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.63
LogP ≤ 56.16
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-(3-fluoro-2H-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-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]but-2-en-1-one (CID 134519253) is (E)-1-pyrrolidin-1-yl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-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-(3-fluoro-2H-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-(3-fluoro-2H-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)c2ccc3n[nH]c(F)c3c2)cn1)N1CCCC1.
What is the InChIKey of (E)-1-pyrrolidin-1-yl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]but-2-en-1-one?
The InChIKey is LOGVTUAATKDREB-QZDVCQHLSA-N. The full InChI is InChI=1S/C32H31F4N5O2/c33-31-25-19-23(10-12-27(25)39-40-31)30(26(20-32(34,35)36)22-7-2-1-3-8-22)24-11-13-28(38-21-24)43-18-15-37-14-6-9-29(42)41-16-4-5-17-41/h1-3,6-13,19,21,37H,4-5,14-18,20H2,(H,39,40)/b9-6+,30-26-.
What are the key properties of (E)-1-pyrrolidin-1-yl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-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-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]but-2-en-1-one has a molecular weight of 593.63 g/mol, XLogP of 6.16, 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-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]but-2-en-1-one is sourced from PubChem (CID 134519253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).