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

C39H41F4N5O4 — CID 155429886

IUPAC(E)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)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)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)CC1)N1CC[C@H](O)C1
InChIInChI=1S/C39H41F4N5O4/c40-37-30-21-27(11-13-32(30)48(46-37)35-10-4-5-20-51-35)36(31(22-39(41,42)43)26-7-2-1-3-8-26)28-12-14-33(44-23-28)52-25-38(16-17-38)45-18-6-9-34(50)47-19-15-29(49)24-47/h1-3,6-9,11-14,21,23,29,35,45,49H,4-5,10,15-20,22,24-25H2/b9-6+,36-31-/t29-,35?/m0/s1
InChIKeyVJUPYTCZTSMOMW-JPKWLXMRSA-N
MW719.78 g/mol
LogP6.83
Rot. Bonds12

About (E)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)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-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-en-1-one (PubChem CID 155429886) has the molecular formula C39H41F4N5O4 and a molecular weight of 719.78 g/mol. Its IUPAC name is (E)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)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-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-en-1-one
PubChem CID155429886
Molecular FormulaC39H41F4N5O4
Molecular Weight719.78 g/mol
Exact Mass719.31
IUPAC Name(E)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)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)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)CC1)N1CC[C@H](O)C1
InChIInChI=1S/C39H41F4N5O4/c40-37-30-21-27(11-13-32(30)48(46-37)35-10-4-5-20-51-35)36(31(22-39(41,42)43)26-7-2-1-3-8-26)28-12-14-33(44-23-28)52-25-38(16-17-38)45-18-6-9-34(50)47-19-15-29(49)24-47/h1-3,6-9,11-14,21,23,29,35,45,49H,4-5,10,15-20,22,24-25H2/b9-6+,36-31-/t29-,35?/m0/s1
InChIKeyVJUPYTCZTSMOMW-JPKWLXMRSA-N
XLogP6.83
TPSA101.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.78
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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

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Related Compounds

H3B-6545
CID 124091099
(E)-N,N-dimethyl-4-[2-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]pyridin-2-yl]oxyethylamino]but-2-enamide
CID 124091040
US11420976, Example 64
CID 165436722
N,N-dimethyl-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-enamide
CID 173660240
2-methyl-2-[5-(morpholin-4-ylmethyl)-1-propan-2-ylindazol-3-yl]oxy-N-(2-pyridin-2-ylethyl)propanamide
CID 134809866
N-(4-hydroxycyclohexyl)-2-[5-(methoxymethyl)-1-(pyridin-3-ylmethyl)indazol-3-yl]oxy-2-methylpropanamide
CID 134810042
2-methyl-2-[5-(morpholin-4-ylmethyl)-1-propan-2-ylindazol-3-yl]oxy-N-(2-pyridin-3-ylethyl)propanamide
CID 134810270
N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]-3-hydroxy-1-(6-methoxy-3-pyridinyl)propan-2-yl]cyclopropanecarboxamide
CID 69002109
N-[1-[1-(4-fluorophenyl)indazol-5-yl]-3-hydroxy-1-(6-methoxy-3-pyridinyl)propan-2-yl]cyclopropanecarboxamide
CID 77588144
N-[(S)-cyclopropyl(pyridin-2-yl)methyl]-3-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxyphenyl]-1H-indazole-5-carboxamide
CID 117738152
N-[cyclopropyl(pyridin-2-yl)methyl]-3-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxyphenyl]-1H-indazole-5-carboxamide
CID 117738153
N-[(S)-cyclopropyl(pyridin-2-yl)methyl]-3-[4-[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]oxyphenyl]-1H-indazole-5-carboxamide
CID 117738154

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-1-(oxan-2-yl)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-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-en-1-one (CID 155429886) is (E)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)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-1-(oxan-2-yl)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-1-(oxan-2-yl)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)c3ccc4c(c3)c(F)nn4C3CCCCO3)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-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-en-1-one?
The InChIKey is VJUPYTCZTSMOMW-JPKWLXMRSA-N. The full InChI is InChI=1S/C39H41F4N5O4/c40-37-30-21-27(11-13-32(30)48(46-37)35-10-4-5-20-51-35)36(31(22-39(41,42)43)26-7-2-1-3-8-26)28-12-14-33(44-23-28)52-25-38(16-17-38)45-18-6-9-34(50)47-19-15-29(49)24-47/h1-3,6-9,11-14,21,23,29,35,45,49H,4-5,10,15-20,22,24-25H2/b9-6+,36-31-/t29-,35?/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-1-(oxan-2-yl)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-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-en-1-one has a molecular weight of 719.78 g/mol, XLogP of 6.83, 12 rotatable bonds, 2 hydrogen bond donors, and 8 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-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-en-1-one is sourced from PubChem (CID 155429886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).