(E)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-en-1-one

C34H33F4N5O3 — CID 155429890

IUPAC(E)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-en-1-one
SMILESO=C(/C=C/CNC1(COc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)CC1)N1CC[C@H](O)C1
InChIInChI=1S/C34H33F4N5O3/c35-32-26-17-23(8-10-28(26)41-42-32)31(27(18-34(36,37)38)22-5-2-1-3-6-22)24-9-11-29(39-19-24)46-21-33(13-14-33)40-15-4-7-30(45)43-16-12-25(44)20-43/h1-11,17,19,25,40,44H,12-16,18,20-21H2,(H,41,42)/b7-4+,31-27-/t25-/m0/s1
InChIKeySTEOTGNVKJLPDX-HHFRXBBYSA-N
MW635.66 g/mol
LogP5.66
Rot. Bonds11

About (E)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-en-1-one

(E)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-en-1-one (PubChem CID 155429890) has the molecular formula C34H33F4N5O3 and a molecular weight of 635.66 g/mol. Its IUPAC name is (E)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-en-1-one
PubChem CID155429890
Molecular FormulaC34H33F4N5O3
Molecular Weight635.66 g/mol
Exact Mass635.25
IUPAC Name(E)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-en-1-one
SMILESO=C(/C=C/CNC1(COc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)CC1)N1CC[C@H](O)C1
InChIInChI=1S/C34H33F4N5O3/c35-32-26-17-23(8-10-28(26)41-42-32)31(27(18-34(36,37)38)22-5-2-1-3-6-22)24-9-11-29(39-19-24)46-21-33(13-14-33)40-15-4-7-30(45)43-16-12-25(44)20-43/h1-11,17,19,25,40,44H,12-16,18,20-21H2,(H,41,42)/b7-4+,31-27-/t25-/m0/s1
InChIKeySTEOTGNVKJLPDX-HHFRXBBYSA-N
XLogP5.66
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.66
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(3S)-3-hydroxypyrrolidin-1-yl]-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-en-1-one?
The IUPAC name of (E)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-en-1-one (CID 155429890) is (E)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-en-1-one.
What is the SMILES notation for (E)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-en-1-one?
The canonical SMILES for (E)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-en-1-one is O=C(/C=C/CNC1(COc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)CC1)N1CC[C@H](O)C1.
What is the InChIKey of (E)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-en-1-one?
The InChIKey is STEOTGNVKJLPDX-HHFRXBBYSA-N. The full InChI is InChI=1S/C34H33F4N5O3/c35-32-26-17-23(8-10-28(26)41-42-32)31(27(18-34(36,37)38)22-5-2-1-3-6-22)24-9-11-29(39-19-24)46-21-33(13-14-33)40-15-4-7-30(45)43-16-12-25(44)20-43/h1-11,17,19,25,40,44H,12-16,18,20-21H2,(H,41,42)/b7-4+,31-27-/t25-/m0/s1.
What are the key properties of (E)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-en-1-one?
(E)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-en-1-one has a molecular weight of 635.66 g/mol, XLogP of 5.66, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-en-1-one is sourced from PubChem (CID 155429890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).