5-(3-fluoroprop-1-ynyl)pyridine-2-carboxylic acid;methyl 5-bromopyridine-2-carboxylate;methyl 5-(3-fluoroprop-1-ynyl)pyridine-2-carboxylate;methyl 5-(3-hydroxyprop-1-ynyl)pyridine-2-carboxylate

C36H29BrF2N4O9 — CID 159041144

IUPAC5-(3-fluoroprop-1-ynyl)pyridine-2-carboxylic acid;methyl 5-bromopyridine-2-carboxylate;methyl 5-(3-fluoroprop-1-ynyl)pyridine-2-carboxylate;methyl 5-(3-hydroxyprop-1-ynyl)pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(Br)cn1.COC(=O)c1ccc(C#CCF)cn1.COC(=O)c1ccc(C#CCO)cn1.O=C(O)c1ccc(C#CCF)cn1
InChIInChI=1S/C10H8FNO2.C10H9NO3.C9H6FNO2.C7H6BrNO2/c1-14-10(13)9-5-4-8(7-12-9)3-2-6-11;1-14-10(13)9-5-4-8(7-11-9)3-2-6-12;10-5-1-2-7-3-4-8(9(12)13)11-6-7;1-11-7(10)6-3-2-5(8)4-9-6/h4-5,7H,6H2,1H3;4-5,7,12H,6H2,1H3;3-4,6H,5H2,(H,12,13);2-4H,1H3
InChIKeyJWBNPZPXZHNZKQ-UHFFFAOYSA-N
MW779.55 g/mol
LogP4.13
Rot. Bonds4

About 5-(3-fluoroprop-1-ynyl)pyridine-2-carboxylic acid;methyl 5-bromopyridine-2-carboxylate;methyl 5-(3-fluoroprop-1-ynyl)pyridine-2-carboxylate;methyl 5-(3-hydroxyprop-1-ynyl)pyridine-2-carboxylate

5-(3-fluoroprop-1-ynyl)pyridine-2-carboxylic acid;methyl 5-bromopyridine-2-carboxylate;methyl 5-(3-fluoroprop-1-ynyl)pyridine-2-carboxylate;methyl 5-(3-hydroxyprop-1-ynyl)pyridine-2-carboxylate (PubChem CID 159041144) has the molecular formula C36H29BrF2N4O9 and a molecular weight of 779.55 g/mol. Its IUPAC name is 5-(3-fluoroprop-1-ynyl)pyridine-2-carboxylic acid;methyl 5-bromopyridine-2-carboxylate;methyl 5-(3-fluoroprop-1-ynyl)pyridine-2-carboxylate;methyl 5-(3-hydroxyprop-1-ynyl)pyridine-2-carboxylate.

Molecular Properties

Compound Name5-(3-fluoroprop-1-ynyl)pyridine-2-carboxylic acid;methyl 5-bromopyridine-2-carboxylate;methyl 5-(3-fluoroprop-1-ynyl)pyridine-2-carboxylate;methyl 5-(3-hydroxyprop-1-ynyl)pyridine-2-carboxylate
PubChem CID159041144
Molecular FormulaC36H29BrF2N4O9
Molecular Weight779.55 g/mol
Exact Mass778.11
IUPAC Name5-(3-fluoroprop-1-ynyl)pyridine-2-carboxylic acid;methyl 5-bromopyridine-2-carboxylate;methyl 5-(3-fluoroprop-1-ynyl)pyridine-2-carboxylate;methyl 5-(3-hydroxyprop-1-ynyl)pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(Br)cn1.COC(=O)c1ccc(C#CCF)cn1.COC(=O)c1ccc(C#CCO)cn1.O=C(O)c1ccc(C#CCF)cn1
InChIInChI=1S/C10H8FNO2.C10H9NO3.C9H6FNO2.C7H6BrNO2/c1-14-10(13)9-5-4-8(7-12-9)3-2-6-11;1-14-10(13)9-5-4-8(7-11-9)3-2-6-12;10-5-1-2-7-3-4-8(9(12)13)11-6-7;1-11-7(10)6-3-2-5(8)4-9-6/h4-5,7H,6H2,1H3;4-5,7,12H,6H2,1H3;3-4,6H,5H2,(H,12,13);2-4H,1H3
InChIKeyJWBNPZPXZHNZKQ-UHFFFAOYSA-N
XLogP4.13
TPSA187.99 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.55
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Methyl 5-(trifluoromethyl)pyridine-2-carboxylate;5-(trifluoromethyl)pyridine-2-carboxylic acid;2,2,2-trifluoro-1-[5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 157788520
acetic acid;2-bromo-3-(trifluoromethyl)pyridine;(1R)-2-bromo-1-[3-(trifluoromethyl)-2-pyridinyl]ethanol;2-bromo-1-[3-(trifluoromethyl)-2-pyridinyl]ethanone;(1S)-4,4-dimethyl-1-[3-(trifluoromethyl)-2-pyridinyl]pentan-1-ol;2-(1-ethoxyethenyl)-3-(trifluoromethyl)pyridine;methane;2-methylpropan-2-amine;tributyl(1-ethoxyethenyl)stannane;1-[3-(trifluoromethyl)-2-pyridinyl]ethanone
CID 158209321
acetic acid;2-bromo-3-(trifluoromethyl)pyridine;(1R)-2-bromo-1-[3-(trifluoromethyl)-2-pyridinyl]ethanol;2-bromo-1-[3-(trifluoromethyl)-2-pyridinyl]ethanone;(1S)-2-(tert-butylamino)-1-[3-(trifluoromethyl)-2-pyridinyl]ethanol;2-(1-ethoxyethenyl)-3-(trifluoromethyl)pyridine;methane;2-methylpropan-2-amine;tributyl(1-ethoxyethenyl)stannane;1-[3-(trifluoromethyl)-2-pyridinyl]ethanone
CID 158460986
2-Bromo-5-(difluoromethyl)pyridine;methyl 5-(difluoromethyl)pyridine-2-carboxylate
CID 158558358
2,2-Difluoro-2-(4-methoxycarbonyl-2-pyridinyl)acetic acid;methyl 2-bromopyridine-4-carboxylate;methyl 2-(1,1-difluoro-2-hydroxyethyl)pyridine-4-carboxylate;methyl 2-(1,1,2-trifluoroethyl)pyridine-4-carboxylate;2-(1,1,2-trifluoroethyl)pyridine-4-carboxylic acid
CID 158714979
acetic acid;2-bromo-3-(trifluoromethyl)pyridine;(1R)-2-bromo-1-[3-(trifluoromethyl)-2-pyridinyl]ethanol;2-bromo-1-[3-(trifluoromethyl)-2-pyridinyl]ethanone;(1S)-4,4-dimethyl-1-[3-(trifluoromethyl)-2-pyridinyl]pentan-1-ol;2-(1-ethoxyethenyl)-3-(trifluoromethyl)pyridine;2-methylpropan-2-amine;tributyl(1-ethoxyethenyl)stannane;1-[3-(trifluoromethyl)-2-pyridinyl]ethanone
CID 161374846
methyl 5-[(E)-2-[3,5,6-tris[(E)-2-(6-methoxycarbonyl-3-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-2-carboxylate
CID 21746157
Methyl 5-[2-[3,5,6-tris[2-(6-methoxycarbonyl-3-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-2-carboxylate
CID 53807988
Methyl 2-bromopyridine-4-carboxylate;3-methyl-2-(2-pyridin-3-ylethynyl)pyridine-4-carboxylic acid
CID 87576236
2-Bromopyridine;carbon dioxide;5-phenylpentan-1-ol;5-phenylpentyl 6-methylpyridine-2-carboxylate
CID 157115508
3-bromopyridine-2-carboxylic acid;tert-butyl 4-[2-(hydroxymethyl)-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methyl 3-bromopyridine-2-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylate
CID 157281641
bis(carbon dioxide);methyl 5-bromopyridine-2-carboxylate;methyl 5-[(E)-3,3-dimethylbut-1-enyl]pyridine-2-carboxylate;methyl 5-ethenylpyridine-2-carboxylate;hydrochloride
CID 157862745

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoroprop-1-ynyl)pyridine-2-carboxylic acid;methyl 5-bromopyridine-2-carboxylate;methyl 5-(3-fluoroprop-1-ynyl)pyridine-2-carboxylate;methyl 5-(3-hydroxyprop-1-ynyl)pyridine-2-carboxylate?
The IUPAC name of 5-(3-fluoroprop-1-ynyl)pyridine-2-carboxylic acid;methyl 5-bromopyridine-2-carboxylate;methyl 5-(3-fluoroprop-1-ynyl)pyridine-2-carboxylate;methyl 5-(3-hydroxyprop-1-ynyl)pyridine-2-carboxylate (CID 159041144) is 5-(3-fluoroprop-1-ynyl)pyridine-2-carboxylic acid;methyl 5-bromopyridine-2-carboxylate;methyl 5-(3-fluoroprop-1-ynyl)pyridine-2-carboxylate;methyl 5-(3-hydroxyprop-1-ynyl)pyridine-2-carboxylate.
What is the SMILES notation for 5-(3-fluoroprop-1-ynyl)pyridine-2-carboxylic acid;methyl 5-bromopyridine-2-carboxylate;methyl 5-(3-fluoroprop-1-ynyl)pyridine-2-carboxylate;methyl 5-(3-hydroxyprop-1-ynyl)pyridine-2-carboxylate?
The canonical SMILES for 5-(3-fluoroprop-1-ynyl)pyridine-2-carboxylic acid;methyl 5-bromopyridine-2-carboxylate;methyl 5-(3-fluoroprop-1-ynyl)pyridine-2-carboxylate;methyl 5-(3-hydroxyprop-1-ynyl)pyridine-2-carboxylate is COC(=O)c1ccc(Br)cn1.COC(=O)c1ccc(C#CCF)cn1.COC(=O)c1ccc(C#CCO)cn1.O=C(O)c1ccc(C#CCF)cn1.
What is the InChIKey of 5-(3-fluoroprop-1-ynyl)pyridine-2-carboxylic acid;methyl 5-bromopyridine-2-carboxylate;methyl 5-(3-fluoroprop-1-ynyl)pyridine-2-carboxylate;methyl 5-(3-hydroxyprop-1-ynyl)pyridine-2-carboxylate?
The InChIKey is JWBNPZPXZHNZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FNO2.C10H9NO3.C9H6FNO2.C7H6BrNO2/c1-14-10(13)9-5-4-8(7-12-9)3-2-6-11;1-14-10(13)9-5-4-8(7-11-9)3-2-6-12;10-5-1-2-7-3-4-8(9(12)13)11-6-7;1-11-7(10)6-3-2-5(8)4-9-6/h4-5,7H,6H2,1H3;4-5,7,12H,6H2,1H3;3-4,6H,5H2,(H,12,13);2-4H,1H3.
What are the key properties of 5-(3-fluoroprop-1-ynyl)pyridine-2-carboxylic acid;methyl 5-bromopyridine-2-carboxylate;methyl 5-(3-fluoroprop-1-ynyl)pyridine-2-carboxylate;methyl 5-(3-hydroxyprop-1-ynyl)pyridine-2-carboxylate?
5-(3-fluoroprop-1-ynyl)pyridine-2-carboxylic acid;methyl 5-bromopyridine-2-carboxylate;methyl 5-(3-fluoroprop-1-ynyl)pyridine-2-carboxylate;methyl 5-(3-hydroxyprop-1-ynyl)pyridine-2-carboxylate has a molecular weight of 779.55 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoroprop-1-ynyl)pyridine-2-carboxylic acid;methyl 5-bromopyridine-2-carboxylate;methyl 5-(3-fluoroprop-1-ynyl)pyridine-2-carboxylate;methyl 5-(3-hydroxyprop-1-ynyl)pyridine-2-carboxylate is sourced from PubChem (CID 159041144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).