N-[2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]ethyl]pyridine-3-carboxamide

C17H16FN3O2 — CID 39580063

IUPACN-[2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]ethyl]pyridine-3-carboxamide
SMILESO=C(/C=C/c1cccc(F)c1)NCCNC(=O)c1cccnc1
InChIInChI=1S/C17H16FN3O2/c18-15-5-1-3-13(11-15)6-7-16(22)20-9-10-21-17(23)14-4-2-8-19-12-14/h1-8,11-12H,9-10H2,(H,20,22)(H,21,23)/b7-6+
InChIKeyMRQPINWDXKGFIX-VOTSOKGWSA-N
MW313.33 g/mol
LogP1.78
Rot. Bonds6

About N-[2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]ethyl]pyridine-3-carboxamide

N-[2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]ethyl]pyridine-3-carboxamide (PubChem CID 39580063) has the molecular formula C17H16FN3O2 and a molecular weight of 313.33 g/mol. Its IUPAC name is N-[2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]ethyl]pyridine-3-carboxamide
PubChem CID39580063
Molecular FormulaC17H16FN3O2
Molecular Weight313.33 g/mol
Exact Mass313.12
IUPAC NameN-[2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]ethyl]pyridine-3-carboxamide
SMILESO=C(/C=C/c1cccc(F)c1)NCCNC(=O)c1cccnc1
InChIInChI=1S/C17H16FN3O2/c18-15-5-1-3-13(11-15)6-7-16(22)20-9-10-21-17(23)14-4-2-8-19-12-14/h1-8,11-12H,9-10H2,(H,20,22)(H,21,23)/b7-6+
InChIKeyMRQPINWDXKGFIX-VOTSOKGWSA-N
XLogP1.78
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3-fluoro-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]benzamide
CID 108574693
N-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]ethyl]pyridine-3-carboxamide
CID 39580126
(E)-3-(3-fluorophenyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide
CID 108932618
N-[2-[3-(3-fluorophenyl)propanoylamino]ethyl]pyridine-3-carboxamide
CID 39578480
(E)-N-[2-[3-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide
CID 162502119
[3-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethylcarbamoyl]phenyl] acetate
CID 108926980
3-(3-fluorophenyl)-N-(3-hydroxybutyl)prop-2-enamide
CID 77037539
(E)-N-(2-hydroxyethyl)-3-pyridin-3-ylprop-2-enamide
CID 43416816
(E)-3-(3-fluorophenyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]prop-2-enamide
CID 8743644
3-(3-fluorophenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 4810838
N-[3-[(4-fluorobenzoyl)amino]propyl]pyridine-3-carboxamide
CID 2989240
N-(2-amino-2-oxoethyl)-3-(3-fluorophenyl)prop-2-enamide
CID 78911945

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]ethyl]pyridine-3-carboxamide?
The IUPAC name of N-[2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]ethyl]pyridine-3-carboxamide (CID 39580063) is N-[2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]ethyl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]ethyl]pyridine-3-carboxamide is O=C(/C=C/c1cccc(F)c1)NCCNC(=O)c1cccnc1.
What is the InChIKey of N-[2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]ethyl]pyridine-3-carboxamide?
The InChIKey is MRQPINWDXKGFIX-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H16FN3O2/c18-15-5-1-3-13(11-15)6-7-16(22)20-9-10-21-17(23)14-4-2-8-19-12-14/h1-8,11-12H,9-10H2,(H,20,22)(H,21,23)/b7-6+.
What are the key properties of N-[2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]ethyl]pyridine-3-carboxamide?
N-[2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]ethyl]pyridine-3-carboxamide has a molecular weight of 313.33 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 39580063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).