(5Z,6Z)-5-[(E)-2-(5-cyano-2-pyridinyl)but-2-enylidene]-N-[1-(4-fluorophenyl)cyclopropyl]-1-(2-morpholin-4-ylethyl)-2-oxo-6-propylidenepyridine-3-carboxamide

C34H36FN5O3 — CID 166831343

IUPAC(5Z,6Z)-5-[(E)-2-(5-cyano-2-pyridinyl)but-2-enylidene]-N-[1-(4-fluorophenyl)cyclopropyl]-1-(2-morpholin-4-ylethyl)-2-oxo-6-propylidenepyridine-3-carboxamide
SMILESC/C=C(\C=c1\cc(C(=O)NC2(c3ccc(F)cc3)CC2)c(=O)n(CCN2CCOCC2)\c1=C/CC)c1ccc(C#N)cn1
InChIInChI=1S/C34H36FN5O3/c1-3-5-31-26(20-25(4-2)30-11-6-24(22-36)23-37-30)21-29(33(42)40(31)15-14-39-16-18-43-19-17-39)32(41)38-34(12-13-34)27-7-9-28(35)10-8-27/h4-11,20-21,23H,3,12-19H2,1-2H3,(H,38,41)/b25-4+,26-20-,31-5-
InChIKeyKJOSENAOADAPRT-QFKROKBOSA-N
MW581.69 g/mol
LogP3.08
Rot. Bonds9

About (5Z,6Z)-5-[(E)-2-(5-cyano-2-pyridinyl)but-2-enylidene]-N-[1-(4-fluorophenyl)cyclopropyl]-1-(2-morpholin-4-ylethyl)-2-oxo-6-propylidenepyridine-3-carboxamide

(5Z,6Z)-5-[(E)-2-(5-cyano-2-pyridinyl)but-2-enylidene]-N-[1-(4-fluorophenyl)cyclopropyl]-1-(2-morpholin-4-ylethyl)-2-oxo-6-propylidenepyridine-3-carboxamide (PubChem CID 166831343) has the molecular formula C34H36FN5O3 and a molecular weight of 581.69 g/mol. Its IUPAC name is (5Z,6Z)-5-[(E)-2-(5-cyano-2-pyridinyl)but-2-enylidene]-N-[1-(4-fluorophenyl)cyclopropyl]-1-(2-morpholin-4-ylethyl)-2-oxo-6-propylidenepyridine-3-carboxamide.

Molecular Properties

Compound Name(5Z,6Z)-5-[(E)-2-(5-cyano-2-pyridinyl)but-2-enylidene]-N-[1-(4-fluorophenyl)cyclopropyl]-1-(2-morpholin-4-ylethyl)-2-oxo-6-propylidenepyridine-3-carboxamide
PubChem CID166831343
Molecular FormulaC34H36FN5O3
Molecular Weight581.69 g/mol
Exact Mass581.28
IUPAC Name(5Z,6Z)-5-[(E)-2-(5-cyano-2-pyridinyl)but-2-enylidene]-N-[1-(4-fluorophenyl)cyclopropyl]-1-(2-morpholin-4-ylethyl)-2-oxo-6-propylidenepyridine-3-carboxamide
SMILESC/C=C(\C=c1\cc(C(=O)NC2(c3ccc(F)cc3)CC2)c(=O)n(CCN2CCOCC2)\c1=C/CC)c1ccc(C#N)cn1
InChIInChI=1S/C34H36FN5O3/c1-3-5-31-26(20-25(4-2)30-11-6-24(22-36)23-37-30)21-29(33(42)40(31)15-14-39-16-18-43-19-17-39)32(41)38-34(12-13-34)27-7-9-28(35)10-8-27/h4-11,20-21,23H,3,12-19H2,1-2H3,(H,38,41)/b25-4+,26-20-,31-5-
InChIKeyKJOSENAOADAPRT-QFKROKBOSA-N
XLogP3.08
TPSA100.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.69
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze (5Z,6Z)-5-[(E)-2-(5-cyano-2-pyridinyl)but-2-enylidene]-N-[1-(4-fluorophenyl)cyclopropyl]-1-(2-morpholin-4-ylethyl)-2-oxo-6-propylidenepyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z,6Z)-5-[(E)-2-(5-cyano-2-pyridinyl)but-2-enylidene]-N-[1-(4-fluorophenyl)cyclopropyl]-1-(2-morpholin-4-ylethyl)-2-oxo-6-propylidenepyridine-3-carboxamide?
The IUPAC name of (5Z,6Z)-5-[(E)-2-(5-cyano-2-pyridinyl)but-2-enylidene]-N-[1-(4-fluorophenyl)cyclopropyl]-1-(2-morpholin-4-ylethyl)-2-oxo-6-propylidenepyridine-3-carboxamide (CID 166831343) is (5Z,6Z)-5-[(E)-2-(5-cyano-2-pyridinyl)but-2-enylidene]-N-[1-(4-fluorophenyl)cyclopropyl]-1-(2-morpholin-4-ylethyl)-2-oxo-6-propylidenepyridine-3-carboxamide.
What is the SMILES notation for (5Z,6Z)-5-[(E)-2-(5-cyano-2-pyridinyl)but-2-enylidene]-N-[1-(4-fluorophenyl)cyclopropyl]-1-(2-morpholin-4-ylethyl)-2-oxo-6-propylidenepyridine-3-carboxamide?
The canonical SMILES for (5Z,6Z)-5-[(E)-2-(5-cyano-2-pyridinyl)but-2-enylidene]-N-[1-(4-fluorophenyl)cyclopropyl]-1-(2-morpholin-4-ylethyl)-2-oxo-6-propylidenepyridine-3-carboxamide is C/C=C(\C=c1\cc(C(=O)NC2(c3ccc(F)cc3)CC2)c(=O)n(CCN2CCOCC2)\c1=C/CC)c1ccc(C#N)cn1.
What is the InChIKey of (5Z,6Z)-5-[(E)-2-(5-cyano-2-pyridinyl)but-2-enylidene]-N-[1-(4-fluorophenyl)cyclopropyl]-1-(2-morpholin-4-ylethyl)-2-oxo-6-propylidenepyridine-3-carboxamide?
The InChIKey is KJOSENAOADAPRT-QFKROKBOSA-N. The full InChI is InChI=1S/C34H36FN5O3/c1-3-5-31-26(20-25(4-2)30-11-6-24(22-36)23-37-30)21-29(33(42)40(31)15-14-39-16-18-43-19-17-39)32(41)38-34(12-13-34)27-7-9-28(35)10-8-27/h4-11,20-21,23H,3,12-19H2,1-2H3,(H,38,41)/b25-4+,26-20-,31-5-.
What are the key properties of (5Z,6Z)-5-[(E)-2-(5-cyano-2-pyridinyl)but-2-enylidene]-N-[1-(4-fluorophenyl)cyclopropyl]-1-(2-morpholin-4-ylethyl)-2-oxo-6-propylidenepyridine-3-carboxamide?
(5Z,6Z)-5-[(E)-2-(5-cyano-2-pyridinyl)but-2-enylidene]-N-[1-(4-fluorophenyl)cyclopropyl]-1-(2-morpholin-4-ylethyl)-2-oxo-6-propylidenepyridine-3-carboxamide has a molecular weight of 581.69 g/mol, XLogP of 3.08, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,6Z)-5-[(E)-2-(5-cyano-2-pyridinyl)but-2-enylidene]-N-[1-(4-fluorophenyl)cyclopropyl]-1-(2-morpholin-4-ylethyl)-2-oxo-6-propylidenepyridine-3-carboxamide is sourced from PubChem (CID 166831343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).