(E)-3-[2-[(3-fluorobenzoyl)amino]-4-pyridinyl]prop-2-enoic acid

C15H11FN2O3 — CID 102822099

IUPAC(E)-3-[2-[(3-fluorobenzoyl)amino]-4-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccnc(NC(=O)c2cccc(F)c2)c1
InChIInChI=1S/C15H11FN2O3/c16-12-3-1-2-11(9-12)15(21)18-13-8-10(6-7-17-13)4-5-14(19)20/h1-9H,(H,19,20)(H,17,18,21)/b5-4+
InChIKeyVCXJLOGJDIGBTF-SNAWJCMRSA-N
MW286.26 g/mol
LogP2.57
Rot. Bonds4

About (E)-3-[2-[(3-fluorobenzoyl)amino]-4-pyridinyl]prop-2-enoic acid

(E)-3-[2-[(3-fluorobenzoyl)amino]-4-pyridinyl]prop-2-enoic acid (PubChem CID 102822099) has the molecular formula C15H11FN2O3 and a molecular weight of 286.26 g/mol. Its IUPAC name is (E)-3-[2-[(3-fluorobenzoyl)amino]-4-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[(3-fluorobenzoyl)amino]-4-pyridinyl]prop-2-enoic acid
PubChem CID102822099
Molecular FormulaC15H11FN2O3
Molecular Weight286.26 g/mol
Exact Mass286.08
IUPAC Name(E)-3-[2-[(3-fluorobenzoyl)amino]-4-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccnc(NC(=O)c2cccc(F)c2)c1
InChIInChI=1S/C15H11FN2O3/c16-12-3-1-2-11(9-12)15(21)18-13-8-10(6-7-17-13)4-5-14(19)20/h1-9H,(H,19,20)(H,17,18,21)/b5-4+
InChIKeyVCXJLOGJDIGBTF-SNAWJCMRSA-N
XLogP2.57
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-2-pyridinyl)-3-fluorobenzamide
CID 3011458
3-[3-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]prop-2-enoic acid
CID 76906670
3-fluoro-N-[3-(2-pyridin-2-ylethenyl)phenyl]benzamide
CID 4824000
(E)-3-[2-[(4,5-dimethylthiophene-2-carbonyl)amino]-4-pyridinyl]prop-2-enoic acid
CID 102822077
(E)-3-[2-(3,3-dimethylbutanoylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822080
3-[2-[4-(2-carboxyethenyl)-2-pyridinyl]-4-pyridinyl]prop-2-enoic acid
CID 66811759
3-[3-(pyridine-4-carbonylamino)phenyl]prop-2-enoic acid
CID 76907802
6-[(3-fluorobenzoyl)amino]pyridine-3-carboxylic acid
CID 61318981
(E)-3-[2-(hexanoylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822109
(E)-3-[2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-4-pyridinyl]prop-2-enoic acid
CID 102822032
(E)-3-[2-[(3-methoxythiophene-2-carbonyl)amino]-4-pyridinyl]prop-2-enoic acid
CID 102822056
3-[3-[(3-methyl-4-pyridinyl)carbamoyl]phenyl]prop-2-enoic acid
CID 77004222

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(3-fluorobenzoyl)amino]-4-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[(3-fluorobenzoyl)amino]-4-pyridinyl]prop-2-enoic acid (CID 102822099) is (E)-3-[2-[(3-fluorobenzoyl)amino]-4-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[(3-fluorobenzoyl)amino]-4-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[(3-fluorobenzoyl)amino]-4-pyridinyl]prop-2-enoic acid is O=C(O)/C=C/c1ccnc(NC(=O)c2cccc(F)c2)c1.
What is the InChIKey of (E)-3-[2-[(3-fluorobenzoyl)amino]-4-pyridinyl]prop-2-enoic acid?
The InChIKey is VCXJLOGJDIGBTF-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H11FN2O3/c16-12-3-1-2-11(9-12)15(21)18-13-8-10(6-7-17-13)4-5-14(19)20/h1-9H,(H,19,20)(H,17,18,21)/b5-4+.
What are the key properties of (E)-3-[2-[(3-fluorobenzoyl)amino]-4-pyridinyl]prop-2-enoic acid?
(E)-3-[2-[(3-fluorobenzoyl)amino]-4-pyridinyl]prop-2-enoic acid has a molecular weight of 286.26 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(3-fluorobenzoyl)amino]-4-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 102822099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).