6-cyano-N-[4-[(E)-1-[4,5-dimethoxy-2-(methylideneamino)phenyl]prop-1-enoxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxo-5-prop-1-en-2-ylpyridine-3-carboxamide

C34H28F2N4O5 — CID 166850557

IUPAC6-cyano-N-[4-[(E)-1-[4,5-dimethoxy-2-(methylideneamino)phenyl]prop-1-enoxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxo-5-prop-1-en-2-ylpyridine-3-carboxamide
SMILESC=Nc1cc(OC)c(OC)cc1/C(=C\C)Oc1ccc(NC(=O)c2cc(C(=C)C)c(C#N)n(-c3ccc(F)cc3)c2=O)cc1F
InChIInChI=1S/C34H28F2N4O5/c1-7-29(24-16-31(43-5)32(44-6)17-27(24)38-4)45-30-13-10-21(14-26(30)36)39-33(41)25-15-23(19(2)3)28(18-37)40(34(25)42)22-11-8-20(35)9-12-22/h7-17H,2,4H2,1,3,5-6H3,(H,39,41)/b29-7+
InChIKeyMXZBUDKWDNVYID-HBRQFSJYSA-N
MW610.62 g/mol
LogP7.06
Rot. Bonds10

About 6-cyano-N-[4-[(E)-1-[4,5-dimethoxy-2-(methylideneamino)phenyl]prop-1-enoxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxo-5-prop-1-en-2-ylpyridine-3-carboxamide

6-cyano-N-[4-[(E)-1-[4,5-dimethoxy-2-(methylideneamino)phenyl]prop-1-enoxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxo-5-prop-1-en-2-ylpyridine-3-carboxamide (PubChem CID 166850557) has the molecular formula C34H28F2N4O5 and a molecular weight of 610.62 g/mol. Its IUPAC name is 6-cyano-N-[4-[(E)-1-[4,5-dimethoxy-2-(methylideneamino)phenyl]prop-1-enoxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxo-5-prop-1-en-2-ylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-cyano-N-[4-[(E)-1-[4,5-dimethoxy-2-(methylideneamino)phenyl]prop-1-enoxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxo-5-prop-1-en-2-ylpyridine-3-carboxamide
PubChem CID166850557
Molecular FormulaC34H28F2N4O5
Molecular Weight610.62 g/mol
Exact Mass610.20
IUPAC Name6-cyano-N-[4-[(E)-1-[4,5-dimethoxy-2-(methylideneamino)phenyl]prop-1-enoxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxo-5-prop-1-en-2-ylpyridine-3-carboxamide
SMILESC=Nc1cc(OC)c(OC)cc1/C(=C\C)Oc1ccc(NC(=O)c2cc(C(=C)C)c(C#N)n(-c3ccc(F)cc3)c2=O)cc1F
InChIInChI=1S/C34H28F2N4O5/c1-7-29(24-16-31(43-5)32(44-6)17-27(24)38-4)45-30-13-10-21(14-26(30)36)39-33(41)25-15-23(19(2)3)28(18-37)40(34(25)42)22-11-8-20(35)9-12-22/h7-17H,2,4H2,1,3,5-6H3,(H,39,41)/b29-7+
InChIKeyMXZBUDKWDNVYID-HBRQFSJYSA-N
XLogP7.06
TPSA114.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.62
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-cyano-N-[4-[(E)-1-[4,5-dimethoxy-2-(methylideneamino)phenyl]prop-1-enoxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxo-5-prop-1-en-2-ylpyridine-3-carboxamide?
The IUPAC name of 6-cyano-N-[4-[(E)-1-[4,5-dimethoxy-2-(methylideneamino)phenyl]prop-1-enoxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxo-5-prop-1-en-2-ylpyridine-3-carboxamide (CID 166850557) is 6-cyano-N-[4-[(E)-1-[4,5-dimethoxy-2-(methylideneamino)phenyl]prop-1-enoxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxo-5-prop-1-en-2-ylpyridine-3-carboxamide.
What is the SMILES notation for 6-cyano-N-[4-[(E)-1-[4,5-dimethoxy-2-(methylideneamino)phenyl]prop-1-enoxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxo-5-prop-1-en-2-ylpyridine-3-carboxamide?
The canonical SMILES for 6-cyano-N-[4-[(E)-1-[4,5-dimethoxy-2-(methylideneamino)phenyl]prop-1-enoxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxo-5-prop-1-en-2-ylpyridine-3-carboxamide is C=Nc1cc(OC)c(OC)cc1/C(=C\C)Oc1ccc(NC(=O)c2cc(C(=C)C)c(C#N)n(-c3ccc(F)cc3)c2=O)cc1F.
What is the InChIKey of 6-cyano-N-[4-[(E)-1-[4,5-dimethoxy-2-(methylideneamino)phenyl]prop-1-enoxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxo-5-prop-1-en-2-ylpyridine-3-carboxamide?
The InChIKey is MXZBUDKWDNVYID-HBRQFSJYSA-N. The full InChI is InChI=1S/C34H28F2N4O5/c1-7-29(24-16-31(43-5)32(44-6)17-27(24)38-4)45-30-13-10-21(14-26(30)36)39-33(41)25-15-23(19(2)3)28(18-37)40(34(25)42)22-11-8-20(35)9-12-22/h7-17H,2,4H2,1,3,5-6H3,(H,39,41)/b29-7+.
What are the key properties of 6-cyano-N-[4-[(E)-1-[4,5-dimethoxy-2-(methylideneamino)phenyl]prop-1-enoxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxo-5-prop-1-en-2-ylpyridine-3-carboxamide?
6-cyano-N-[4-[(E)-1-[4,5-dimethoxy-2-(methylideneamino)phenyl]prop-1-enoxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxo-5-prop-1-en-2-ylpyridine-3-carboxamide has a molecular weight of 610.62 g/mol, XLogP of 7.06, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-N-[4-[(E)-1-[4,5-dimethoxy-2-(methylideneamino)phenyl]prop-1-enoxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxo-5-prop-1-en-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 166850557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).