(E,2E)-2-[2-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]ethylidene]-4-fluoropent-3-enenitrile

C25H27FN4O — CID 59535240

IUPAC(E,2E)-2-[2-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]ethylidene]-4-fluoropent-3-enenitrile
SMILESC/C(F)=C\C(C#N)=C/Cc1cc(NC2CCN(C(=O)C3CC3)CC2)c2cnccc2c1
InChIInChI=1S/C25H27FN4O/c1-17(26)12-19(15-27)3-2-18-13-21-6-9-28-16-23(21)24(14-18)29-22-7-10-30(11-8-22)25(31)20-4-5-20/h3,6,9,12-14,16,20,22,29H,2,4-5,7-8,10-11H2,1H3/b17-12+,19-3+
InChIKeyKIWKUXJCEUPZBT-GKLLHTMTSA-N
MW418.52 g/mol
LogP4.91
Rot. Bonds6

About (E,2E)-2-[2-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]ethylidene]-4-fluoropent-3-enenitrile

(E,2E)-2-[2-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]ethylidene]-4-fluoropent-3-enenitrile (PubChem CID 59535240) has the molecular formula C25H27FN4O and a molecular weight of 418.52 g/mol. Its IUPAC name is (E,2E)-2-[2-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]ethylidene]-4-fluoropent-3-enenitrile.

Molecular Properties

Compound Name(E,2E)-2-[2-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]ethylidene]-4-fluoropent-3-enenitrile
PubChem CID59535240
Molecular FormulaC25H27FN4O
Molecular Weight418.52 g/mol
Exact Mass418.22
IUPAC Name(E,2E)-2-[2-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]ethylidene]-4-fluoropent-3-enenitrile
SMILESC/C(F)=C\C(C#N)=C/Cc1cc(NC2CCN(C(=O)C3CC3)CC2)c2cnccc2c1
InChIInChI=1S/C25H27FN4O/c1-17(26)12-19(15-27)3-2-18-13-21-6-9-28-16-23(21)24(14-18)29-22-7-10-30(11-8-22)25(31)20-4-5-20/h3,6,9,12-14,16,20,22,29H,2,4-5,7-8,10-11H2,1H3/b17-12+,19-3+
InChIKeyKIWKUXJCEUPZBT-GKLLHTMTSA-N
XLogP4.91
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,2E)-2-[2-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]ethylidene]-4-fluoropent-3-enenitrile?
The IUPAC name of (E,2E)-2-[2-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]ethylidene]-4-fluoropent-3-enenitrile (CID 59535240) is (E,2E)-2-[2-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]ethylidene]-4-fluoropent-3-enenitrile.
What is the SMILES notation for (E,2E)-2-[2-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]ethylidene]-4-fluoropent-3-enenitrile?
The canonical SMILES for (E,2E)-2-[2-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]ethylidene]-4-fluoropent-3-enenitrile is C/C(F)=C\C(C#N)=C/Cc1cc(NC2CCN(C(=O)C3CC3)CC2)c2cnccc2c1.
What is the InChIKey of (E,2E)-2-[2-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]ethylidene]-4-fluoropent-3-enenitrile?
The InChIKey is KIWKUXJCEUPZBT-GKLLHTMTSA-N. The full InChI is InChI=1S/C25H27FN4O/c1-17(26)12-19(15-27)3-2-18-13-21-6-9-28-16-23(21)24(14-18)29-22-7-10-30(11-8-22)25(31)20-4-5-20/h3,6,9,12-14,16,20,22,29H,2,4-5,7-8,10-11H2,1H3/b17-12+,19-3+.
What are the key properties of (E,2E)-2-[2-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]ethylidene]-4-fluoropent-3-enenitrile?
(E,2E)-2-[2-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]ethylidene]-4-fluoropent-3-enenitrile has a molecular weight of 418.52 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2E)-2-[2-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]ethylidene]-4-fluoropent-3-enenitrile is sourced from PubChem (CID 59535240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).