methyl 3-[[2-[(4-fluorophenyl)methylamino]pyridine-4-carbonyl]amino]benzoate

C21H18FN3O3 — CID 109170694

IUPACmethyl 3-[[2-[(4-fluorophenyl)methylamino]pyridine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccnc(NCc3ccc(F)cc3)c2)c1
InChIInChI=1S/C21H18FN3O3/c1-28-21(27)16-3-2-4-18(11-16)25-20(26)15-9-10-23-19(12-15)24-13-14-5-7-17(22)8-6-14/h2-12H,13H2,1H3,(H,23,24)(H,25,26)
InChIKeyJAFHMAUCFIARDI-UHFFFAOYSA-N
MW379.39 g/mol
LogP3.87
Rot. Bonds6

About methyl 3-[[2-[(4-fluorophenyl)methylamino]pyridine-4-carbonyl]amino]benzoate

methyl 3-[[2-[(4-fluorophenyl)methylamino]pyridine-4-carbonyl]amino]benzoate (PubChem CID 109170694) has the molecular formula C21H18FN3O3 and a molecular weight of 379.39 g/mol. Its IUPAC name is methyl 3-[[2-[(4-fluorophenyl)methylamino]pyridine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[(4-fluorophenyl)methylamino]pyridine-4-carbonyl]amino]benzoate
PubChem CID109170694
Molecular FormulaC21H18FN3O3
Molecular Weight379.39 g/mol
Exact Mass379.13
IUPAC Namemethyl 3-[[2-[(4-fluorophenyl)methylamino]pyridine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccnc(NCc3ccc(F)cc3)c2)c1
InChIInChI=1S/C21H18FN3O3/c1-28-21(27)16-3-2-4-18(11-16)25-20(26)15-9-10-23-19(12-15)24-13-14-5-7-17(22)8-6-14/h2-12H,13H2,1H3,(H,23,24)(H,25,26)
InChIKeyJAFHMAUCFIARDI-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

methyl 3-[[2-[(2-methoxyphenyl)methylamino]pyridine-4-carbonyl]amino]benzoate
CID 109171161
N-(3-acetylphenyl)-2-[(4-chlorophenyl)methylamino]pyridine-4-carboxamide
CID 109170977
N-(3,4-dichlorophenyl)-2-[(4-fluorophenyl)methylamino]pyridine-4-carboxamide
CID 109170705
methyl 3-[[2-[(4-fluorophenyl)carbamoyl]pyridine-4-carbonyl]amino]benzoate
CID 109092752
methyl 3-[[2-[2-(dimethylamino)ethylamino]pyridine-4-carbonyl]amino]benzoate
CID 109167870
N-(3-acetamidophenyl)-2-[(4-methylphenyl)methylamino]pyridine-4-carboxamide
CID 109170025
N-[4-(diethylamino)phenyl]-2-[(4-fluorophenyl)methylamino]pyridine-4-carboxamide
CID 109170697
methyl 3-[[2-(pyridin-4-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate
CID 109259338
N-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methylamino]pyridine-4-carboxamide
CID 109170550
2-(benzylamino)-N-[3-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 109169562
N-(3-chlorophenyl)-2-[2-(4-fluorophenyl)ethylamino]pyridine-4-carboxamide
CID 109172686
methyl 3-[[4-[(3,5-dimethylphenyl)carbamoyl]-2-pyridinyl]amino]benzoate
CID 109176715

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(4-fluorophenyl)methylamino]pyridine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[(4-fluorophenyl)methylamino]pyridine-4-carbonyl]amino]benzoate (CID 109170694) is methyl 3-[[2-[(4-fluorophenyl)methylamino]pyridine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[(4-fluorophenyl)methylamino]pyridine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[(4-fluorophenyl)methylamino]pyridine-4-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2ccnc(NCc3ccc(F)cc3)c2)c1.
What is the InChIKey of methyl 3-[[2-[(4-fluorophenyl)methylamino]pyridine-4-carbonyl]amino]benzoate?
The InChIKey is JAFHMAUCFIARDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3/c1-28-21(27)16-3-2-4-18(11-16)25-20(26)15-9-10-23-19(12-15)24-13-14-5-7-17(22)8-6-14/h2-12H,13H2,1H3,(H,23,24)(H,25,26).
What are the key properties of methyl 3-[[2-[(4-fluorophenyl)methylamino]pyridine-4-carbonyl]amino]benzoate?
methyl 3-[[2-[(4-fluorophenyl)methylamino]pyridine-4-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-[[2-[(4-fluorophenyl)methylamino]pyridine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109170694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).