3-fluoro-2-[4-(phenylmethoxycarbonylamino)but-1-ynyl]pyridine-4-carboxylic acid

C18H15FN2O4 — CID 170462946

IUPAC3-fluoro-2-[4-(phenylmethoxycarbonylamino)but-1-ynyl]pyridine-4-carboxylic acid
SMILESO=C(NCCC#Cc1nccc(C(=O)O)c1F)OCc1ccccc1
InChIInChI=1S/C18H15FN2O4/c19-16-14(17(22)23)9-11-20-15(16)8-4-5-10-21-18(24)25-12-13-6-2-1-3-7-13/h1-3,6-7,9,11H,5,10,12H2,(H,21,24)(H,22,23)
InChIKeyHZNHNVDAKGEDSU-UHFFFAOYSA-N
MW342.33 g/mol
LogP2.59
Rot. Bonds5

About 3-fluoro-2-[4-(phenylmethoxycarbonylamino)but-1-ynyl]pyridine-4-carboxylic acid

3-fluoro-2-[4-(phenylmethoxycarbonylamino)but-1-ynyl]pyridine-4-carboxylic acid (PubChem CID 170462946) has the molecular formula C18H15FN2O4 and a molecular weight of 342.33 g/mol. Its IUPAC name is 3-fluoro-2-[4-(phenylmethoxycarbonylamino)but-1-ynyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-2-[4-(phenylmethoxycarbonylamino)but-1-ynyl]pyridine-4-carboxylic acid
PubChem CID170462946
Molecular FormulaC18H15FN2O4
Molecular Weight342.33 g/mol
Exact Mass342.10
IUPAC Name3-fluoro-2-[4-(phenylmethoxycarbonylamino)but-1-ynyl]pyridine-4-carboxylic acid
SMILESO=C(NCCC#Cc1nccc(C(=O)O)c1F)OCc1ccccc1
InChIInChI=1S/C18H15FN2O4/c19-16-14(17(22)23)9-11-20-15(16)8-4-5-10-21-18(24)25-12-13-6-2-1-3-7-13/h1-3,6-7,9,11H,5,10,12H2,(H,21,24)(H,22,23)
InChIKeyHZNHNVDAKGEDSU-UHFFFAOYSA-N
XLogP2.59
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-[3-(trifluoromethyl)-2-pyridinyl]but-3-ynyl]carbamate
CID 170462925
benzyl N-[4-(5-chloro-3-fluoro-2-pyridinyl)but-3-ynyl]carbamate
CID 170462268
4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]thiophene-3-carboxylic acid
CID 170462106
benzyl N-[4-(1H-pyrazol-5-yl)but-3-ynyl]carbamate
CID 170461901
2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-3-fluoropyridine-4-carboxylic acid
CID 171856350
benzyl N-[4-(2-methyl-4-pyridinyl)but-3-ynyl]carbamate
CID 170462011
benzyl N-[4-(3-fluoro-5-hydroxyphenyl)but-3-ynyl]carbamate
CID 170462116
2-chloro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170462777
benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-ynyl]carbamate
CID 170461957
benzyl N-(4-pyridin-3-ylbut-3-ynyl)carbamate
CID 170461928
benzyl N-[4-(5-chloropyrimidin-2-yl)but-3-ynyl]carbamate
CID 170463571
benzyl N-[4-(6-bromo-3-hydroxy-2-pyridinyl)but-3-ynyl]carbamate
CID 170463627

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[4-(phenylmethoxycarbonylamino)but-1-ynyl]pyridine-4-carboxylic acid?
The IUPAC name of 3-fluoro-2-[4-(phenylmethoxycarbonylamino)but-1-ynyl]pyridine-4-carboxylic acid (CID 170462946) is 3-fluoro-2-[4-(phenylmethoxycarbonylamino)but-1-ynyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-fluoro-2-[4-(phenylmethoxycarbonylamino)but-1-ynyl]pyridine-4-carboxylic acid?
The canonical SMILES for 3-fluoro-2-[4-(phenylmethoxycarbonylamino)but-1-ynyl]pyridine-4-carboxylic acid is O=C(NCCC#Cc1nccc(C(=O)O)c1F)OCc1ccccc1.
What is the InChIKey of 3-fluoro-2-[4-(phenylmethoxycarbonylamino)but-1-ynyl]pyridine-4-carboxylic acid?
The InChIKey is HZNHNVDAKGEDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O4/c19-16-14(17(22)23)9-11-20-15(16)8-4-5-10-21-18(24)25-12-13-6-2-1-3-7-13/h1-3,6-7,9,11H,5,10,12H2,(H,21,24)(H,22,23).
What are the key properties of 3-fluoro-2-[4-(phenylmethoxycarbonylamino)but-1-ynyl]pyridine-4-carboxylic acid?
3-fluoro-2-[4-(phenylmethoxycarbonylamino)but-1-ynyl]pyridine-4-carboxylic acid has a molecular weight of 342.33 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[4-(phenylmethoxycarbonylamino)but-1-ynyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 170462946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).