methyl 3-[[5-(4-fluoroanilino)pyridine-3-carbonyl]amino]benzoate

C20H16FN3O3 — CID 109244328

IUPACmethyl 3-[[5-(4-fluoroanilino)pyridine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cncc(Nc3ccc(F)cc3)c2)c1
InChIInChI=1S/C20H16FN3O3/c1-27-20(26)13-3-2-4-17(9-13)24-19(25)14-10-18(12-22-11-14)23-16-7-5-15(21)6-8-16/h2-12,23H,1H3,(H,24,25)
InChIKeyNMWALCOANNDSPQ-UHFFFAOYSA-N
MW365.36 g/mol
LogP4.00
Rot. Bonds5

About methyl 3-[[5-(4-fluoroanilino)pyridine-3-carbonyl]amino]benzoate

methyl 3-[[5-(4-fluoroanilino)pyridine-3-carbonyl]amino]benzoate (PubChem CID 109244328) has the molecular formula C20H16FN3O3 and a molecular weight of 365.36 g/mol. Its IUPAC name is methyl 3-[[5-(4-fluoroanilino)pyridine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-(4-fluoroanilino)pyridine-3-carbonyl]amino]benzoate
PubChem CID109244328
Molecular FormulaC20H16FN3O3
Molecular Weight365.36 g/mol
Exact Mass365.12
IUPAC Namemethyl 3-[[5-(4-fluoroanilino)pyridine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cncc(Nc3ccc(F)cc3)c2)c1
InChIInChI=1S/C20H16FN3O3/c1-27-20(26)13-3-2-4-17(9-13)24-19(25)14-10-18(12-22-11-14)23-16-7-5-15(21)6-8-16/h2-12,23H,1H3,(H,24,25)
InChIKeyNMWALCOANNDSPQ-UHFFFAOYSA-N
XLogP4.00
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[5-(3-acetylanilino)pyridine-3-carbonyl]amino]benzoate
CID 109245797
methyl 3-[[5-(4-cyanoanilino)pyridine-3-carbonyl]amino]benzoate
CID 109245941
methyl 3-[[5-[(3,4-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]benzoate
CID 109242927
methyl 3-[[5-[(3-chlorophenyl)carbamoyl]-3-pyridinyl]amino]benzoate
CID 109244492
methyl 4-chloro-3-[[5-[(3-fluorophenyl)carbamoyl]-3-pyridinyl]amino]benzoate
CID 109245987
N-(2,6-dimethylphenyl)-5-(4-fluoroanilino)pyridine-3-carboxamide
CID 109243122
5-(4-chloroanilino)-N-(3-methoxyphenyl)pyridine-3-carboxamide
CID 109244617
5-(3-acetylanilino)-N-(3-methoxyphenyl)pyridine-3-carboxamide
CID 109245209
methyl 3-[[5-[(2-fluorophenyl)methylamino]pyridine-3-carbonyl]amino]benzoate
CID 109233505
methyl 3-[[5-(2-methylpropylcarbamoyl)pyridine-3-carbonyl]amino]benzoate
CID 109102240
N-(3,5-dichlorophenyl)-5-(4-fluoroanilino)pyridine-3-carboxamide
CID 109244351
methyl 3-[[5-(butylcarbamoyl)pyridine-3-carbonyl]amino]benzoate
CID 109102052

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(4-fluoroanilino)pyridine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[5-(4-fluoroanilino)pyridine-3-carbonyl]amino]benzoate (CID 109244328) is methyl 3-[[5-(4-fluoroanilino)pyridine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[5-(4-fluoroanilino)pyridine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[5-(4-fluoroanilino)pyridine-3-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2cncc(Nc3ccc(F)cc3)c2)c1.
What is the InChIKey of methyl 3-[[5-(4-fluoroanilino)pyridine-3-carbonyl]amino]benzoate?
The InChIKey is NMWALCOANNDSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O3/c1-27-20(26)13-3-2-4-17(9-13)24-19(25)14-10-18(12-22-11-14)23-16-7-5-15(21)6-8-16/h2-12,23H,1H3,(H,24,25).
What are the key properties of methyl 3-[[5-(4-fluoroanilino)pyridine-3-carbonyl]amino]benzoate?
methyl 3-[[5-(4-fluoroanilino)pyridine-3-carbonyl]amino]benzoate has a molecular weight of 365.36 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(4-fluoroanilino)pyridine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 109244328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).