methyl 3-[[6-[[2-(4-fluorophenyl)acetyl]amino]-3-pyridinyl]amino]benzoate

C21H18FN3O3 — CID 113035333

IUPACmethyl 3-[[6-[[2-(4-fluorophenyl)acetyl]amino]-3-pyridinyl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ccc(NC(=O)Cc3ccc(F)cc3)nc2)c1
InChIInChI=1S/C21H18FN3O3/c1-28-21(27)15-3-2-4-17(12-15)24-18-9-10-19(23-13-18)25-20(26)11-14-5-7-16(22)8-6-14/h2-10,12-13,24H,11H2,1H3,(H,23,25,26)
InChIKeyNJPQZYHXUXHCIO-UHFFFAOYSA-N
MW379.39 g/mol
LogP3.93
Rot. Bonds6

About methyl 3-[[6-[[2-(4-fluorophenyl)acetyl]amino]-3-pyridinyl]amino]benzoate

methyl 3-[[6-[[2-(4-fluorophenyl)acetyl]amino]-3-pyridinyl]amino]benzoate (PubChem CID 113035333) has the molecular formula C21H18FN3O3 and a molecular weight of 379.39 g/mol. Its IUPAC name is methyl 3-[[6-[[2-(4-fluorophenyl)acetyl]amino]-3-pyridinyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-[[2-(4-fluorophenyl)acetyl]amino]-3-pyridinyl]amino]benzoate
PubChem CID113035333
Molecular FormulaC21H18FN3O3
Molecular Weight379.39 g/mol
Exact Mass379.13
IUPAC Namemethyl 3-[[6-[[2-(4-fluorophenyl)acetyl]amino]-3-pyridinyl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ccc(NC(=O)Cc3ccc(F)cc3)nc2)c1
InChIInChI=1S/C21H18FN3O3/c1-28-21(27)15-3-2-4-17(12-15)24-18-9-10-19(23-13-18)25-20(26)11-14-5-7-16(22)8-6-14/h2-10,12-13,24H,11H2,1H3,(H,23,25,26)
InChIKeyNJPQZYHXUXHCIO-UHFFFAOYSA-N
XLogP3.93
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 ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[6-[[2-(4-fluorophenyl)acetyl]amino]-3-pyridinyl]amino]benzoate with MolForge

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Related Compounds

2-(4-fluorophenyl)-N-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]acetamide
CID 113034872
methyl 4-[[6-[(2-phenylacetyl)amino]-3-pyridinyl]amino]benzoate
CID 113035396
N-[5-(4-ethylanilino)-2-pyridinyl]-2-(3-fluorophenyl)acetamide
CID 113032512
N-[5-(2,6-dimethylanilino)-2-pyridinyl]-2-(4-fluorophenyl)acetamide
CID 113032265
methyl 3-[[6-[(2-chlorobenzoyl)amino]-3-pyridinyl]amino]benzoate
CID 113035339
methyl 3-[[6-(ethylsulfonylamino)-3-pyridinyl]amino]benzoate
CID 113035362
2-(3-fluorophenyl)-N-[5-(3-methylanilino)-2-pyridinyl]acetamide
CID 113031460
N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-pyridinyl]-2-(4-fluorophenyl)acetamide
CID 113036236
methyl 3-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109257227
methyl 3-[[5-[(3,4-difluorobenzoyl)amino]-2-pyridinyl]amino]benzoate
CID 113020698
methyl 3-[[6-(oxolane-2-carbonylamino)-3-pyridinyl]amino]benzoate
CID 113035315
N-[5-(4-acetamidoanilino)-2-pyridinyl]-2-(3-fluorophenyl)acetamide
CID 113035220

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-[[2-(4-fluorophenyl)acetyl]amino]-3-pyridinyl]amino]benzoate?
The IUPAC name of methyl 3-[[6-[[2-(4-fluorophenyl)acetyl]amino]-3-pyridinyl]amino]benzoate (CID 113035333) is methyl 3-[[6-[[2-(4-fluorophenyl)acetyl]amino]-3-pyridinyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[6-[[2-(4-fluorophenyl)acetyl]amino]-3-pyridinyl]amino]benzoate?
The canonical SMILES for methyl 3-[[6-[[2-(4-fluorophenyl)acetyl]amino]-3-pyridinyl]amino]benzoate is COC(=O)c1cccc(Nc2ccc(NC(=O)Cc3ccc(F)cc3)nc2)c1.
What is the InChIKey of methyl 3-[[6-[[2-(4-fluorophenyl)acetyl]amino]-3-pyridinyl]amino]benzoate?
The InChIKey is NJPQZYHXUXHCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3/c1-28-21(27)15-3-2-4-17(12-15)24-18-9-10-19(23-13-18)25-20(26)11-14-5-7-16(22)8-6-14/h2-10,12-13,24H,11H2,1H3,(H,23,25,26).
What are the key properties of methyl 3-[[6-[[2-(4-fluorophenyl)acetyl]amino]-3-pyridinyl]amino]benzoate?
methyl 3-[[6-[[2-(4-fluorophenyl)acetyl]amino]-3-pyridinyl]amino]benzoate has a molecular weight of 379.39 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-[[2-(4-fluorophenyl)acetyl]amino]-3-pyridinyl]amino]benzoate is sourced from PubChem (CID 113035333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).