(E)-1-piperidin-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

C40H43F4N5O3 — CID 155429903

IUPAC(E)-1-piperidin-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)N1CCCCC1
InChIInChI=1S/C40H43F4N5O3/c41-38-31-24-29(14-16-33(31)49(47-38)36-13-5-8-23-51-36)37(32(25-40(42,43)44)28-10-3-1-4-11-28)30-15-17-34(45-26-30)52-27-39(18-19-39)46-20-9-12-35(50)48-21-6-2-7-22-48/h1,3-4,9-12,14-17,24,26,36,46H,2,5-8,13,18-23,25,27H2/b12-9+,37-32-
InChIKeyJVIUSQAUKDZYEX-PMFZTTGRSA-N
MW717.81 g/mol
LogP8.25
Rot. Bonds12

About (E)-1-piperidin-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-piperidin-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 155429903) has the molecular formula C40H43F4N5O3 and a molecular weight of 717.81 g/mol. Its IUPAC name is (E)-1-piperidin-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-piperidin-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 CID155429903
Molecular FormulaC40H43F4N5O3
Molecular Weight717.81 g/mol
Exact Mass717.33
IUPAC Name(E)-1-piperidin-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)N1CCCCC1
InChIInChI=1S/C40H43F4N5O3/c41-38-31-24-29(14-16-33(31)49(47-38)36-13-5-8-23-51-36)37(32(25-40(42,43)44)28-10-3-1-4-11-28)30-15-17-34(45-26-30)52-27-39(18-19-39)46-20-9-12-35(50)48-21-6-2-7-22-48/h1,3-4,9-12,14-17,24,26,36,46H,2,5-8,13,18-23,25,27H2/b12-9+,37-32-
InChIKeyJVIUSQAUKDZYEX-PMFZTTGRSA-N
XLogP8.25
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.81
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-piperidin-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-piperidin-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 155429903) is (E)-1-piperidin-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-piperidin-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-piperidin-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)N1CCCCC1.
What is the InChIKey of (E)-1-piperidin-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 JVIUSQAUKDZYEX-PMFZTTGRSA-N. The full InChI is InChI=1S/C40H43F4N5O3/c41-38-31-24-29(14-16-33(31)49(47-38)36-13-5-8-23-51-36)37(32(25-40(42,43)44)28-10-3-1-4-11-28)30-15-17-34(45-26-30)52-27-39(18-19-39)46-20-9-12-35(50)48-21-6-2-7-22-48/h1,3-4,9-12,14-17,24,26,36,46H,2,5-8,13,18-23,25,27H2/b12-9+,37-32-.
What are the key properties of (E)-1-piperidin-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-piperidin-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 717.81 g/mol, XLogP of 8.25, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-piperidin-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 155429903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).