(E)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]-3-pyridin-4-ylprop-2-enamide

C21H18FN3O — CID 10291350

IUPAC(E)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]-3-pyridin-4-ylprop-2-enamide
SMILESC[C@H](NC(=O)/C=C/c1ccncc1)c1cccc(-c2ccc(F)nc2)c1
InChIInChI=1S/C21H18FN3O/c1-15(25-21(26)8-5-16-9-11-23-12-10-16)17-3-2-4-18(13-17)19-6-7-20(22)24-14-19/h2-15H,1H3,(H,25,26)/b8-5+/t15-/m0/s1
InChIKeySCNOYCZUTIUCQT-PXTSUWAFSA-N
MW347.39 g/mol
LogP4.17
Rot. Bonds5

About (E)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]-3-pyridin-4-ylprop-2-enamide

(E)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]-3-pyridin-4-ylprop-2-enamide (PubChem CID 10291350) has the molecular formula C21H18FN3O and a molecular weight of 347.39 g/mol. Its IUPAC name is (E)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]-3-pyridin-4-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]-3-pyridin-4-ylprop-2-enamide
PubChem CID10291350
Molecular FormulaC21H18FN3O
Molecular Weight347.39 g/mol
Exact Mass347.14
IUPAC Name(E)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]-3-pyridin-4-ylprop-2-enamide
SMILESC[C@H](NC(=O)/C=C/c1ccncc1)c1cccc(-c2ccc(F)nc2)c1
InChIInChI=1S/C21H18FN3O/c1-15(25-21(26)8-5-16-9-11-23-12-10-16)17-3-2-4-18(13-17)19-6-7-20(22)24-14-19/h2-15H,1H3,(H,25,26)/b8-5+/t15-/m0/s1
InChIKeySCNOYCZUTIUCQT-PXTSUWAFSA-N
XLogP4.17
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]-3-pyridin-4-ylprop-2-enamide
CID 22605517
(E)-N-[1-[3-(6-chloro-3-pyridinyl)phenyl]ethyl]-3-(3,4-difluorophenyl)prop-2-enamide
CID 22605626
(E)-N-[(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethyl]-3-(2,6-difluorophenyl)prop-2-enamide
CID 59095711
(E)-3-pyridin-4-yl-N-[1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide
CID 20791792
(E)-3-(4-fluorophenyl)-N-[(1S)-1-(3-pyrazin-2-yloxyphenyl)ethyl]prop-2-enamide
CID 10428785
(E)-3-(3,4-difluorophenyl)-N-[1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide
CID 22473276
(E)-3-(3-fluorophenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 9330259
(E)-3-(3-aminophenyl)-N-(1-pyridin-4-ylethyl)prop-2-enamide
CID 115342860
(E)-3-phenyl-N-[(1S)-1-(3-pyrazin-2-yloxyphenyl)ethyl]prop-2-enamide
CID 20791754
(E)-3-(3-methylphenyl)-N-[(1S)-1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide
CID 20791769
3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 7074355
(E)-3-(4-fluorophenyl)-N-[1-(3-pyridin-2-yloxyphenyl)ethyl]prop-2-enamide
CID 22473280

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]-3-pyridin-4-ylprop-2-enamide?
The IUPAC name of (E)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]-3-pyridin-4-ylprop-2-enamide (CID 10291350) is (E)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]-3-pyridin-4-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]-3-pyridin-4-ylprop-2-enamide?
The canonical SMILES for (E)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]-3-pyridin-4-ylprop-2-enamide is C[C@H](NC(=O)/C=C/c1ccncc1)c1cccc(-c2ccc(F)nc2)c1.
What is the InChIKey of (E)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]-3-pyridin-4-ylprop-2-enamide?
The InChIKey is SCNOYCZUTIUCQT-PXTSUWAFSA-N. The full InChI is InChI=1S/C21H18FN3O/c1-15(25-21(26)8-5-16-9-11-23-12-10-16)17-3-2-4-18(13-17)19-6-7-20(22)24-14-19/h2-15H,1H3,(H,25,26)/b8-5+/t15-/m0/s1.
What are the key properties of (E)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]-3-pyridin-4-ylprop-2-enamide?
(E)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]-3-pyridin-4-ylprop-2-enamide has a molecular weight of 347.39 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]-3-pyridin-4-ylprop-2-enamide is sourced from PubChem (CID 10291350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).