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

C35H33F4N5O2 — CID 155743391

IUPAC(E)-1-(2,3-dihydropyrrol-1-yl)-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-en-1-one
SMILESO=C(/C=C/CN1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1)N1C=CCC1
InChIInChI=1S/C35H33F4N5O2/c36-34-28-20-25(12-14-30(28)41-42-34)33(29(21-35(37,38)39)24-8-2-1-3-9-24)26-13-15-31(40-22-26)46-27-10-6-16-43(23-27)17-7-11-32(45)44-18-4-5-19-44/h1-4,7-9,11-15,18,20,22,27H,5-6,10,16-17,19,21,23H2,(H,41,42)/b11-7+,33-29-/t27-/m1/s1
InChIKeyQBSIHGPAGKFCEL-JACZZURISA-N
MW631.67 g/mol
LogP7.15
Rot. Bonds9

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

(E)-1-(2,3-dihydropyrrol-1-yl)-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-en-1-one (PubChem CID 155743391) has the molecular formula C35H33F4N5O2 and a molecular weight of 631.67 g/mol. Its IUPAC name is (E)-1-(2,3-dihydropyrrol-1-yl)-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,3-dihydropyrrol-1-yl)-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-en-1-one
PubChem CID155743391
Molecular FormulaC35H33F4N5O2
Molecular Weight631.67 g/mol
Exact Mass631.26
IUPAC Name(E)-1-(2,3-dihydropyrrol-1-yl)-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-en-1-one
SMILESO=C(/C=C/CN1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1)N1C=CCC1
InChIInChI=1S/C35H33F4N5O2/c36-34-28-20-25(12-14-30(28)41-42-34)33(29(21-35(37,38)39)24-8-2-1-3-9-24)26-13-15-31(40-22-26)46-27-10-6-16-43(23-27)17-7-11-32(45)44-18-4-5-19-44/h1-4,7-9,11-15,18,20,22,27H,5-6,10,16-17,19,21,23H2,(H,41,42)/b11-7+,33-29-/t27-/m1/s1
InChIKeyQBSIHGPAGKFCEL-JACZZURISA-N
XLogP7.15
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.67
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(2,3-dihydropyrrol-1-yl)-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-1-(2,3-dihydropyrrol-1-yl)-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-en-1-one (CID 155743391) is (E)-1-(2,3-dihydropyrrol-1-yl)-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-1-(2,3-dihydropyrrol-1-yl)-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-1-(2,3-dihydropyrrol-1-yl)-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-en-1-one is O=C(/C=C/CN1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1)N1C=CCC1.
What is the InChIKey of (E)-1-(2,3-dihydropyrrol-1-yl)-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-en-1-one?
The InChIKey is QBSIHGPAGKFCEL-JACZZURISA-N. The full InChI is InChI=1S/C35H33F4N5O2/c36-34-28-20-25(12-14-30(28)41-42-34)33(29(21-35(37,38)39)24-8-2-1-3-9-24)26-13-15-31(40-22-26)46-27-10-6-16-43(23-27)17-7-11-32(45)44-18-4-5-19-44/h1-4,7-9,11-15,18,20,22,27H,5-6,10,16-17,19,21,23H2,(H,41,42)/b11-7+,33-29-/t27-/m1/s1.
What are the key properties of (E)-1-(2,3-dihydropyrrol-1-yl)-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-en-1-one?
(E)-1-(2,3-dihydropyrrol-1-yl)-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-en-1-one has a molecular weight of 631.67 g/mol, XLogP of 7.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,3-dihydropyrrol-1-yl)-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 155743391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).