(E)-3-[4-[(Z)-2-(benzylamino)-1-fluoroethenyl]-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide

C28H29FN4O2 — CID 130329027

IUPAC(E)-3-[4-[(Z)-2-(benzylamino)-1-fluoroethenyl]-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1cnccc1/C(F)=C/NCc1ccccc1)Nc1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C28H29FN4O2/c29-27(20-31-18-22-4-2-1-3-5-22)26-12-13-30-19-24(26)8-11-28(34)32-25-9-6-23(7-10-25)21-33-14-16-35-17-15-33/h1-13,19-20,31H,14-18,21H2,(H,32,34)/b11-8+,27-20-
InChIKeyMWMZCJTWMCCKIU-YOYCVCGXSA-N
MW472.56 g/mol
LogP4.62
Rot. Bonds9

About (E)-3-[4-[(Z)-2-(benzylamino)-1-fluoroethenyl]-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide

(E)-3-[4-[(Z)-2-(benzylamino)-1-fluoroethenyl]-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide (PubChem CID 130329027) has the molecular formula C28H29FN4O2 and a molecular weight of 472.56 g/mol. Its IUPAC name is (E)-3-[4-[(Z)-2-(benzylamino)-1-fluoroethenyl]-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[(Z)-2-(benzylamino)-1-fluoroethenyl]-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide
PubChem CID130329027
Molecular FormulaC28H29FN4O2
Molecular Weight472.56 g/mol
Exact Mass472.23
IUPAC Name(E)-3-[4-[(Z)-2-(benzylamino)-1-fluoroethenyl]-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1cnccc1/C(F)=C/NCc1ccccc1)Nc1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C28H29FN4O2/c29-27(20-31-18-22-4-2-1-3-5-22)26-12-13-30-19-24(26)8-11-28(34)32-25-9-6-23(7-10-25)21-33-14-16-35-17-15-33/h1-13,19-20,31H,14-18,21H2,(H,32,34)/b11-8+,27-20-
InChIKeyMWMZCJTWMCCKIU-YOYCVCGXSA-N
XLogP4.62
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Kx2-361
CID 11545920
5-morpholin-4-yl-N-(4-pyridin-3-ylphenyl)pentanamide;hydrochloride
CID 45484302
(E)-N-[4-(morpholin-4-ylmethyl)phenyl]-3-[4-(1H-pyrazol-4-yl)-3-pyridinyl]prop-2-enamide
CID 126568496
N'-[(E)-[4-(Morpholin-4-YL)phenyl]methylidene]pyridine-4-carbohydrazide
CID 6906007
N-[4-(4-Morpholinyl)phenyl]-4-pyridinemethanamine
CID 788565
2-(pyridine-4-carbonylamino)ethyl N-(4-methylphenyl)carbamate
CID 2078777
N-(2-morpholin-4-ylphenyl)pyridine-4-carboxamide
CID 7949225
N-[[(5S)-3-[3-fluoro-4-[4-[(pyridin-4-ylmethylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 23404000
Way-317538
CID 45484303
1-(4-(Morpholin-4-yl)butyl)-3-(4-pyridin-3-ylphenyl)urea
CID 46830772
4-methyl-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzamide
CID 49803079
3-(4-(Piperidin-1-yl)phenylcarbamoyl)-5-(pyridin-4-yl)-(1H)-pyridin-2-one
CID 52936431

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(Z)-2-(benzylamino)-1-fluoroethenyl]-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-[(Z)-2-(benzylamino)-1-fluoroethenyl]-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide (CID 130329027) is (E)-3-[4-[(Z)-2-(benzylamino)-1-fluoroethenyl]-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-[(Z)-2-(benzylamino)-1-fluoroethenyl]-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-[(Z)-2-(benzylamino)-1-fluoroethenyl]-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide is O=C(/C=C/c1cnccc1/C(F)=C/NCc1ccccc1)Nc1ccc(CN2CCOCC2)cc1.
What is the InChIKey of (E)-3-[4-[(Z)-2-(benzylamino)-1-fluoroethenyl]-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide?
The InChIKey is MWMZCJTWMCCKIU-YOYCVCGXSA-N. The full InChI is InChI=1S/C28H29FN4O2/c29-27(20-31-18-22-4-2-1-3-5-22)26-12-13-30-19-24(26)8-11-28(34)32-25-9-6-23(7-10-25)21-33-14-16-35-17-15-33/h1-13,19-20,31H,14-18,21H2,(H,32,34)/b11-8+,27-20-.
What are the key properties of (E)-3-[4-[(Z)-2-(benzylamino)-1-fluoroethenyl]-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide?
(E)-3-[4-[(Z)-2-(benzylamino)-1-fluoroethenyl]-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide has a molecular weight of 472.56 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(Z)-2-(benzylamino)-1-fluoroethenyl]-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 130329027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).