methyl 3-[[5-[(2-fluorophenyl)methylamino]pyridine-3-carbonyl]amino]benzoate

C21H18FN3O3 — CID 109233505

IUPACmethyl 3-[[5-[(2-fluorophenyl)methylamino]pyridine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cncc(NCc3ccccc3F)c2)c1
InChIInChI=1S/C21H18FN3O3/c1-28-21(27)14-6-4-7-17(9-14)25-20(26)16-10-18(13-23-11-16)24-12-15-5-2-3-8-19(15)22/h2-11,13,24H,12H2,1H3,(H,25,26)
InChIKeyKUBDINALLTWWET-UHFFFAOYSA-N
MW379.39 g/mol
LogP3.87
Rot. Bonds6

About methyl 3-[[5-[(2-fluorophenyl)methylamino]pyridine-3-carbonyl]amino]benzoate

methyl 3-[[5-[(2-fluorophenyl)methylamino]pyridine-3-carbonyl]amino]benzoate (PubChem CID 109233505) has the molecular formula C21H18FN3O3 and a molecular weight of 379.39 g/mol. Its IUPAC name is methyl 3-[[5-[(2-fluorophenyl)methylamino]pyridine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-[(2-fluorophenyl)methylamino]pyridine-3-carbonyl]amino]benzoate
PubChem CID109233505
Molecular FormulaC21H18FN3O3
Molecular Weight379.39 g/mol
Exact Mass379.13
IUPAC Namemethyl 3-[[5-[(2-fluorophenyl)methylamino]pyridine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cncc(NCc3ccccc3F)c2)c1
InChIInChI=1S/C21H18FN3O3/c1-28-21(27)14-6-4-7-17(9-14)25-20(26)16-10-18(13-23-11-16)24-12-15-5-2-3-8-19(15)22/h2-11,13,24H,12H2,1H3,(H,25,26)
InChIKeyKUBDINALLTWWET-UHFFFAOYSA-N
XLogP3.87
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-fluorophenyl)-5-[(2-fluorophenyl)methylamino]pyridine-3-carboxamide
CID 109233510
N-(3,5-dimethylphenyl)-5-[(2-fluorophenyl)methylamino]pyridine-3-carboxamide
CID 109233459
5-[(2-fluorophenyl)methylamino]-N-(2-methylphenyl)pyridine-3-carboxamide
CID 109233450
N-(2,3-dimethylphenyl)-5-[(2-fluorophenyl)methylamino]pyridine-3-carboxamide
CID 109233461
methyl 3-[[2-[(2-fluorophenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate
CID 109305341
5-[(2-fluorophenyl)methylamino]-N-(3-methoxypropyl)pyridine-3-carboxamide
CID 109228022
N-(2-tert-butylphenyl)-5-[(2-fluorophenyl)methylamino]pyridine-3-carboxamide
CID 109233471
methyl 3-[[5-(4-fluoroanilino)pyridine-3-carbonyl]amino]benzoate
CID 109244328
5-[(2-chlorophenyl)methylamino]-N-(3-methoxyphenyl)pyridine-3-carboxamide
CID 109233942
N-(3-methylphenyl)-5-[(2-methylphenyl)methylamino]pyridine-3-carboxamide
CID 109232132
5-[2-(2-fluorophenyl)ethylamino]-N-(4-methoxyphenyl)pyridine-3-carboxamide
CID 109236376
methyl 2-[[5-[2-(2-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]benzoate
CID 109236389

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[(2-fluorophenyl)methylamino]pyridine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[5-[(2-fluorophenyl)methylamino]pyridine-3-carbonyl]amino]benzoate (CID 109233505) is methyl 3-[[5-[(2-fluorophenyl)methylamino]pyridine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[5-[(2-fluorophenyl)methylamino]pyridine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[5-[(2-fluorophenyl)methylamino]pyridine-3-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2cncc(NCc3ccccc3F)c2)c1.
What is the InChIKey of methyl 3-[[5-[(2-fluorophenyl)methylamino]pyridine-3-carbonyl]amino]benzoate?
The InChIKey is KUBDINALLTWWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3/c1-28-21(27)14-6-4-7-17(9-14)25-20(26)16-10-18(13-23-11-16)24-12-15-5-2-3-8-19(15)22/h2-11,13,24H,12H2,1H3,(H,25,26).
What are the key properties of methyl 3-[[5-[(2-fluorophenyl)methylamino]pyridine-3-carbonyl]amino]benzoate?
methyl 3-[[5-[(2-fluorophenyl)methylamino]pyridine-3-carbonyl]amino]benzoate has a molecular weight of 379.39 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-[(2-fluorophenyl)methylamino]pyridine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 109233505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).