2-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]pent-4-enoic acid

C16H15FN2O2 — CID 129080452

IUPAC2-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]pent-4-enoic acid
SMILESC=CCC(C(=O)O)c1cc(-c2cc(F)ccc2N)ccn1
InChIInChI=1S/C16H15FN2O2/c1-2-3-12(16(20)21)15-8-10(6-7-19-15)13-9-11(17)4-5-14(13)18/h2,4-9,12H,1,3,18H2,(H,20,21)
InChIKeyLAMVGUOZCGVULM-UHFFFAOYSA-N
MW286.31 g/mol
LogP3.21
Rot. Bonds5

About 2-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]pent-4-enoic acid

2-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]pent-4-enoic acid (PubChem CID 129080452) has the molecular formula C16H15FN2O2 and a molecular weight of 286.31 g/mol. Its IUPAC name is 2-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]pent-4-enoic acid.

Molecular Properties

Compound Name2-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]pent-4-enoic acid
PubChem CID129080452
Molecular FormulaC16H15FN2O2
Molecular Weight286.31 g/mol
Exact Mass286.11
IUPAC Name2-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]pent-4-enoic acid
SMILESC=CCC(C(=O)O)c1cc(-c2cc(F)ccc2N)ccn1
InChIInChI=1S/C16H15FN2O2/c1-2-3-12(16(20)21)15-8-10(6-7-19-15)13-9-11(17)4-5-14(13)18/h2,4-9,12H,1,3,18H2,(H,20,21)
InChIKeyLAMVGUOZCGVULM-UHFFFAOYSA-N
XLogP3.21
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]pent-4-enoate
CID 129080430
2-[4-[2-[(1-ethoxy-5-oxopent-4-en-2-yl)amino]-5-fluorophenyl]-2-pyridinyl]pent-4-enoic acid
CID 129080423
[(1S)-1-[4-(2-aminophenyl)-2-pyridinyl]but-3-enyl]carbamic acid
CID 118236068
tert-butyl 2-[(3S)-3-amino-3-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]propoxy]propanoate
CID 126739831
6-[1-[3-(2-amino-5-fluorophenyl)phenyl]but-3-enyl]pyridin-3-ol
CID 129080804
[(1S)-1-[4-(2,4-diaminophenyl)-2-pyridinyl]but-3-enyl]carbamic acid
CID 141301778
[(1S)-1-[4-(3-amino-2-pyridinyl)-2-pyridinyl]but-3-enyl]carbamic acid
CID 150831148
1-[4-(3-amino-2-pyridinyl)-2-pyridinyl]but-3-enyl carbamate
CID 174999502
tert-butyl N-[(1S)-1-[4-(2,4-diaminophenyl)-2-pyridinyl]but-3-enyl]carbamate
CID 126739807
(2R)-2-(4-fluorophenyl)pent-4-enamide
CID 101191870
2-amino-1-(2,4-difluorophenyl)pent-4-en-1-one
CID 116606900
2-amino-1-(2,5-difluorophenyl)pent-4-en-1-one
CID 116606859

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]pent-4-enoic acid?
The IUPAC name of 2-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]pent-4-enoic acid (CID 129080452) is 2-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]pent-4-enoic acid.
What is the SMILES notation for 2-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]pent-4-enoic acid?
The canonical SMILES for 2-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]pent-4-enoic acid is C=CCC(C(=O)O)c1cc(-c2cc(F)ccc2N)ccn1.
What is the InChIKey of 2-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]pent-4-enoic acid?
The InChIKey is LAMVGUOZCGVULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O2/c1-2-3-12(16(20)21)15-8-10(6-7-19-15)13-9-11(17)4-5-14(13)18/h2,4-9,12H,1,3,18H2,(H,20,21).
What are the key properties of 2-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]pent-4-enoic acid?
2-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]pent-4-enoic acid has a molecular weight of 286.31 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]pent-4-enoic acid is sourced from PubChem (CID 129080452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).