(E)-N-[(4-amino-3-ethynyl-5-fluorophenyl)methyl]-3-pyridin-3-ylprop-2-enamide

C17H14FN3O — CID 143617567

IUPAC(E)-N-[(4-amino-3-ethynyl-5-fluorophenyl)methyl]-3-pyridin-3-ylprop-2-enamide
SMILESC#Cc1cc(CNC(=O)/C=C/c2cccnc2)cc(F)c1N
InChIInChI=1S/C17H14FN3O/c1-2-14-8-13(9-15(18)17(14)19)11-21-16(22)6-5-12-4-3-7-20-10-12/h1,3-10H,11,19H2,(H,21,22)/b6-5+
InChIKeyQJNNFMGDBBOXLW-AATRIKPKSA-N
MW295.32 g/mol
LogP2.11
Rot. Bonds4

About (E)-N-[(4-amino-3-ethynyl-5-fluorophenyl)methyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[(4-amino-3-ethynyl-5-fluorophenyl)methyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 143617567) has the molecular formula C17H14FN3O and a molecular weight of 295.32 g/mol. Its IUPAC name is (E)-N-[(4-amino-3-ethynyl-5-fluorophenyl)methyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-amino-3-ethynyl-5-fluorophenyl)methyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID143617567
Molecular FormulaC17H14FN3O
Molecular Weight295.32 g/mol
Exact Mass295.11
IUPAC Name(E)-N-[(4-amino-3-ethynyl-5-fluorophenyl)methyl]-3-pyridin-3-ylprop-2-enamide
SMILESC#Cc1cc(CNC(=O)/C=C/c2cccnc2)cc(F)c1N
InChIInChI=1S/C17H14FN3O/c1-2-14-8-13(9-15(18)17(14)19)11-21-16(22)6-5-12-4-3-7-20-10-12/h1,3-10H,11,19H2,(H,21,22)/b6-5+
InChIKeyQJNNFMGDBBOXLW-AATRIKPKSA-N
XLogP2.11
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]methyl]benzamide
CID 33097751
(E)-3-pyridin-3-yl-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 38108420
3-[[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]methyl]benzoic acid
CID 60893874
(E)-3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 790889
2-tert-butyl-5-[3-[[3-ethynyl-5-fluoro-4-[methyl(sulfino)amino]phenyl]methylamino]-3-oxoprop-1-enyl]pyridine
CID 90699608
(E)-3-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 847396
(E)-N-(2-hydroxyethyl)-3-pyridin-3-ylprop-2-enamide
CID 43416816
(E)-N-[(6-methylpyrimidin-4-yl)methyl]-3-pyridin-3-ylprop-2-enamide
CID 122263482
(E)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-pyridin-3-ylprop-2-enamide
CID 51078197
(E)-3-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 27396984
(E)-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]-3-pyridin-3-ylprop-2-enamide
CID 51079398
(E)-N-[(4-morpholin-4-ylphenyl)methyl]-3-pyridin-3-ylprop-2-enamide
CID 51092491

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-amino-3-ethynyl-5-fluorophenyl)methyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[(4-amino-3-ethynyl-5-fluorophenyl)methyl]-3-pyridin-3-ylprop-2-enamide (CID 143617567) is (E)-N-[(4-amino-3-ethynyl-5-fluorophenyl)methyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[(4-amino-3-ethynyl-5-fluorophenyl)methyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[(4-amino-3-ethynyl-5-fluorophenyl)methyl]-3-pyridin-3-ylprop-2-enamide is C#Cc1cc(CNC(=O)/C=C/c2cccnc2)cc(F)c1N.
What is the InChIKey of (E)-N-[(4-amino-3-ethynyl-5-fluorophenyl)methyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is QJNNFMGDBBOXLW-AATRIKPKSA-N. The full InChI is InChI=1S/C17H14FN3O/c1-2-14-8-13(9-15(18)17(14)19)11-21-16(22)6-5-12-4-3-7-20-10-12/h1,3-10H,11,19H2,(H,21,22)/b6-5+.
What are the key properties of (E)-N-[(4-amino-3-ethynyl-5-fluorophenyl)methyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[(4-amino-3-ethynyl-5-fluorophenyl)methyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 295.32 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-amino-3-ethynyl-5-fluorophenyl)methyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 143617567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).