N-[3-(3-cyanopropoxy)-2-pyridinyl]-3-(3-fluorophenyl)prop-2-enamide

C18H16FN3O2 — CID 72684835

IUPACN-[3-(3-cyanopropoxy)-2-pyridinyl]-3-(3-fluorophenyl)prop-2-enamide
SMILESN#CCCCOc1cccnc1NC(=O)C=Cc1cccc(F)c1
InChIInChI=1S/C18H16FN3O2/c19-15-6-3-5-14(13-15)8-9-17(23)22-18-16(7-4-11-21-18)24-12-2-1-10-20/h3-9,11,13H,1-2,12H2,(H,21,22,23)
InChIKeyMEBPIFWHYGQLHD-UHFFFAOYSA-N
MW325.34 g/mol
LogP3.56
Rot. Bonds7

About N-[3-(3-cyanopropoxy)-2-pyridinyl]-3-(3-fluorophenyl)prop-2-enamide

N-[3-(3-cyanopropoxy)-2-pyridinyl]-3-(3-fluorophenyl)prop-2-enamide (PubChem CID 72684835) has the molecular formula C18H16FN3O2 and a molecular weight of 325.34 g/mol. Its IUPAC name is N-[3-(3-cyanopropoxy)-2-pyridinyl]-3-(3-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[3-(3-cyanopropoxy)-2-pyridinyl]-3-(3-fluorophenyl)prop-2-enamide
PubChem CID72684835
Molecular FormulaC18H16FN3O2
Molecular Weight325.34 g/mol
Exact Mass325.12
IUPAC NameN-[3-(3-cyanopropoxy)-2-pyridinyl]-3-(3-fluorophenyl)prop-2-enamide
SMILESN#CCCCOc1cccnc1NC(=O)C=Cc1cccc(F)c1
InChIInChI=1S/C18H16FN3O2/c19-15-6-3-5-14(13-15)8-9-17(23)22-18-16(7-4-11-21-18)24-12-2-1-10-20/h3-9,11,13H,1-2,12H2,(H,21,22,23)
InChIKeyMEBPIFWHYGQLHD-UHFFFAOYSA-N
XLogP3.56
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-fluorophenyl)-N-[3-[(2-methylphenyl)methoxy]-2-pyridinyl]prop-2-enamide
CID 84562015
(E)-3-(3-fluorophenyl)-N-(3-methyl-2-pyridinyl)prop-2-enamide
CID 84554139
(E)-3-(3-fluorophenyl)-N-quinolin-8-ylprop-2-enamide
CID 26123578
N-cyano-3-(3-fluorophenyl)prop-2-enamide
CID 79193644
3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[3-(3-cyanopropoxy)-2-pyridinyl]prop-2-enamide
CID 72684794
2-cyano-N-[3-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]phenyl]acetamide
CID 108922820
(E)-3-(3-fluorophenyl)-N-pyridin-4-ylprop-2-enamide
CID 39471692
(E)-N-[3-(3-cyanopropoxy)phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 60532657
N-[3-(3-cyanopropoxy)phenyl]-3-(2-ethoxyphenyl)prop-2-enamide
CID 75841576
(E)-N,N-bis(2-cyanoethyl)-3-(3-fluorophenyl)prop-2-enamide
CID 47148587
(E)-N-[2,6-di(propan-2-yl)phenyl]-3-(3-fluorophenyl)prop-2-enamide
CID 8779107
4-[3-[(Z)-3-oxo-3-pyridin-3-ylprop-1-enyl]phenoxy]butanenitrile
CID 97464252

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-cyanopropoxy)-2-pyridinyl]-3-(3-fluorophenyl)prop-2-enamide?
The IUPAC name of N-[3-(3-cyanopropoxy)-2-pyridinyl]-3-(3-fluorophenyl)prop-2-enamide (CID 72684835) is N-[3-(3-cyanopropoxy)-2-pyridinyl]-3-(3-fluorophenyl)prop-2-enamide.
What is the SMILES notation for N-[3-(3-cyanopropoxy)-2-pyridinyl]-3-(3-fluorophenyl)prop-2-enamide?
The canonical SMILES for N-[3-(3-cyanopropoxy)-2-pyridinyl]-3-(3-fluorophenyl)prop-2-enamide is N#CCCCOc1cccnc1NC(=O)C=Cc1cccc(F)c1.
What is the InChIKey of N-[3-(3-cyanopropoxy)-2-pyridinyl]-3-(3-fluorophenyl)prop-2-enamide?
The InChIKey is MEBPIFWHYGQLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O2/c19-15-6-3-5-14(13-15)8-9-17(23)22-18-16(7-4-11-21-18)24-12-2-1-10-20/h3-9,11,13H,1-2,12H2,(H,21,22,23).
What are the key properties of N-[3-(3-cyanopropoxy)-2-pyridinyl]-3-(3-fluorophenyl)prop-2-enamide?
N-[3-(3-cyanopropoxy)-2-pyridinyl]-3-(3-fluorophenyl)prop-2-enamide has a molecular weight of 325.34 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-cyanopropoxy)-2-pyridinyl]-3-(3-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 72684835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).