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

C32H33F4N5O2 — CID 134519223

IUPAC1-pyrrolidin-1-yl-4-[2-[[5-[4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]butan-1-one
SMILESO=C(CCCNCCOc1ccc(C(=C(CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cn1)N1CCCC1
InChIInChI=1S/C32H33F4N5O2/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/h1-3,7-8,10-13,19,21,37H,4-6,9,14-18,20H2,(H,39,40)
InChIKeyQYYYJCGBSIXFJV-UHFFFAOYSA-N
MW595.64 g/mol
LogP6.38
Rot. Bonds12

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

1-pyrrolidin-1-yl-4-[2-[[5-[4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]butan-1-one (PubChem CID 134519223) has the molecular formula C32H33F4N5O2 and a molecular weight of 595.64 g/mol. Its IUPAC name is 1-pyrrolidin-1-yl-4-[2-[[5-[4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]butan-1-one.

Molecular Properties

Compound Name1-pyrrolidin-1-yl-4-[2-[[5-[4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]butan-1-one
PubChem CID134519223
Molecular FormulaC32H33F4N5O2
Molecular Weight595.64 g/mol
Exact Mass595.26
IUPAC Name1-pyrrolidin-1-yl-4-[2-[[5-[4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]butan-1-one
SMILESO=C(CCCNCCOc1ccc(C(=C(CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cn1)N1CCCC1
InChIInChI=1S/C32H33F4N5O2/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/h1-3,7-8,10-13,19,21,37H,4-6,9,14-18,20H2,(H,39,40)
InChIKeyQYYYJCGBSIXFJV-UHFFFAOYSA-N
XLogP6.38
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.64
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-pyrrolidin-1-yl-4-[2-[[5-[4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-yl-4-[2-[[5-[4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]butan-1-one?
The IUPAC name of 1-pyrrolidin-1-yl-4-[2-[[5-[4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]butan-1-one (CID 134519223) is 1-pyrrolidin-1-yl-4-[2-[[5-[4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]butan-1-one.
What is the SMILES notation for 1-pyrrolidin-1-yl-4-[2-[[5-[4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]butan-1-one?
The canonical SMILES for 1-pyrrolidin-1-yl-4-[2-[[5-[4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]butan-1-one is O=C(CCCNCCOc1ccc(C(=C(CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cn1)N1CCCC1.
What is the InChIKey of 1-pyrrolidin-1-yl-4-[2-[[5-[4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]butan-1-one?
The InChIKey is QYYYJCGBSIXFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F4N5O2/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/h1-3,7-8,10-13,19,21,37H,4-6,9,14-18,20H2,(H,39,40).
What are the key properties of 1-pyrrolidin-1-yl-4-[2-[[5-[4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]butan-1-one?
1-pyrrolidin-1-yl-4-[2-[[5-[4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]butan-1-one has a molecular weight of 595.64 g/mol, XLogP of 6.38, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-yl-4-[2-[[5-[4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]butan-1-one is sourced from PubChem (CID 134519223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).