methyl 6-[[3-fluoro-N-(pyridine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate

C20H16FN3O3 — CID 126544485

IUPACmethyl 6-[[3-fluoro-N-(pyridine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CN(C(=O)c2ccncc2)c2cccc(F)c2)nc1
InChIInChI=1S/C20H16FN3O3/c1-27-20(26)15-5-6-17(23-12-15)13-24(18-4-2-3-16(21)11-18)19(25)14-7-9-22-10-8-14/h2-12H,13H2,1H3
InChIKeyQQLSNYBIOFOJRX-UHFFFAOYSA-N
MW365.36 g/mol
LogP3.25
Rot. Bonds5

About methyl 6-[[3-fluoro-N-(pyridine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate

methyl 6-[[3-fluoro-N-(pyridine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate (PubChem CID 126544485) has the molecular formula C20H16FN3O3 and a molecular weight of 365.36 g/mol. Its IUPAC name is methyl 6-[[3-fluoro-N-(pyridine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[3-fluoro-N-(pyridine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate
PubChem CID126544485
Molecular FormulaC20H16FN3O3
Molecular Weight365.36 g/mol
Exact Mass365.12
IUPAC Namemethyl 6-[[3-fluoro-N-(pyridine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CN(C(=O)c2ccncc2)c2cccc(F)c2)nc1
InChIInChI=1S/C20H16FN3O3/c1-27-20(26)15-5-6-17(23-12-15)13-24(18-4-2-3-16(21)11-18)19(25)14-7-9-22-10-8-14/h2-12H,13H2,1H3
InChIKeyQQLSNYBIOFOJRX-UHFFFAOYSA-N
XLogP3.25
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;methyl 6-[(3-fluorophenyl)methyl]pyridine-3-carboxylate
CID 91575193
N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(3-fluorophenyl)pyridine-3-carboxamide;N-[[5-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-pyridinyl]methyl]-N-(3-fluorophenyl)pyridine-3-carboxamide
CID 159344855
tert-butyl 4-[(3-fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate;methyl 6-[[3-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride
CID 159297103
methyl 6-[(3-fluoroanilino)methyl]pyridine-3-carboxylate;molecular hydrogen
CID 145238567
ethyl 6-[(3-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate
CID 140894509
2,2-difluoroethyl (3Z)-N-methylidene-6-[[N-(pyridine-4-carbonyl)anilino]methyl]pyridine-3-carbohydrazonate
CID 145239550
6-[(3-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylic acid
CID 134584721
N-(3-fluorophenyl)-3,5-dimethoxy-N-(pyridin-3-ylmethyl)benzamide
CID 110360716
methyl 4-[(3-fluoro-N-pyridin-3-ylsulfanylanilino)methyl]benzoate
CID 145239047
methyl 6-[(N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-4-fluoroanilino)methyl]pyridine-3-carboxylate
CID 154989720
methyl 4-[benzyl(phenyl)carbamoyl]benzoate
CID 24819418
ethane;methyl 6-(bromomethyl)pyridine-3-carboxylate
CID 142289362

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[3-fluoro-N-(pyridine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[3-fluoro-N-(pyridine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate (CID 126544485) is methyl 6-[[3-fluoro-N-(pyridine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[3-fluoro-N-(pyridine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[3-fluoro-N-(pyridine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate is COC(=O)c1ccc(CN(C(=O)c2ccncc2)c2cccc(F)c2)nc1.
What is the InChIKey of methyl 6-[[3-fluoro-N-(pyridine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate?
The InChIKey is QQLSNYBIOFOJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O3/c1-27-20(26)15-5-6-17(23-12-15)13-24(18-4-2-3-16(21)11-18)19(25)14-7-9-22-10-8-14/h2-12H,13H2,1H3.
What are the key properties of methyl 6-[[3-fluoro-N-(pyridine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate?
methyl 6-[[3-fluoro-N-(pyridine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate has a molecular weight of 365.36 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[3-fluoro-N-(pyridine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 126544485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).