methyl 3-[[5-[(3,4-difluorobenzoyl)amino]-2-pyridinyl]amino]benzoate

C20H15F2N3O3 — CID 113020698

IUPACmethyl 3-[[5-[(3,4-difluorobenzoyl)amino]-2-pyridinyl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ccc(NC(=O)c3ccc(F)c(F)c3)cn2)c1
InChIInChI=1S/C20H15F2N3O3/c1-28-20(27)13-3-2-4-14(9-13)24-18-8-6-15(11-23-18)25-19(26)12-5-7-16(21)17(22)10-12/h2-11H,1H3,(H,23,24)(H,25,26)
InChIKeyOYPLKNIKGNCHDC-UHFFFAOYSA-N
MW383.35 g/mol
LogP4.14
Rot. Bonds5

About methyl 3-[[5-[(3,4-difluorobenzoyl)amino]-2-pyridinyl]amino]benzoate

methyl 3-[[5-[(3,4-difluorobenzoyl)amino]-2-pyridinyl]amino]benzoate (PubChem CID 113020698) has the molecular formula C20H15F2N3O3 and a molecular weight of 383.35 g/mol. Its IUPAC name is methyl 3-[[5-[(3,4-difluorobenzoyl)amino]-2-pyridinyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-[(3,4-difluorobenzoyl)amino]-2-pyridinyl]amino]benzoate
PubChem CID113020698
Molecular FormulaC20H15F2N3O3
Molecular Weight383.35 g/mol
Exact Mass383.11
IUPAC Namemethyl 3-[[5-[(3,4-difluorobenzoyl)amino]-2-pyridinyl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ccc(NC(=O)c3ccc(F)c(F)c3)cn2)c1
InChIInChI=1S/C20H15F2N3O3/c1-28-20(27)13-3-2-4-14(9-13)24-18-8-6-15(11-23-18)25-19(26)12-5-7-16(21)17(22)10-12/h2-11H,1H3,(H,23,24)(H,25,26)
InChIKeyOYPLKNIKGNCHDC-UHFFFAOYSA-N
XLogP4.14
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[6-(3,4-dimethoxyanilino)-3-pyridinyl]-3,4-difluorobenzamide
CID 113020111
N-[6-(3-chloro-4-methoxyanilino)-3-pyridinyl]-3,4-difluorobenzamide
CID 113019113
methyl 3-[[6-(4-methylanilino)pyridine-3-carbonyl]amino]benzoate
CID 109162269
methyl 3-[[6-[(3,4-difluorophenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109129957
N-[6-(3-acetylanilino)-3-pyridinyl]-3-fluorobenzamide
CID 113020314
3,4-difluoro-N-[6-(4-propan-2-ylanilino)-3-pyridinyl]benzamide
CID 113017842
3,4-difluoro-N-[6-(2,3,4-trifluoroanilino)-3-pyridinyl]benzamide
CID 113023072
methyl 3-[[5-[(2,6-dimethylphenyl)carbamoyl]-2-pyridinyl]amino]benzoate
CID 109162753
methyl 4-[[6-(3-chloroanilino)pyridine-3-carbonyl]amino]benzoate
CID 109163419
3-bromo-N-[6-(3-methoxyanilino)-3-pyridinyl]benzamide
CID 113019395
methyl 3-[[5-[(2-fluorophenyl)methylcarbamoyl]-2-pyridinyl]amino]benzoate
CID 109156580
N-[6-(2,6-difluoroanilino)-3-pyridinyl]-3-methoxybenzamide
CID 113023123

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[(3,4-difluorobenzoyl)amino]-2-pyridinyl]amino]benzoate?
The IUPAC name of methyl 3-[[5-[(3,4-difluorobenzoyl)amino]-2-pyridinyl]amino]benzoate (CID 113020698) is methyl 3-[[5-[(3,4-difluorobenzoyl)amino]-2-pyridinyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[5-[(3,4-difluorobenzoyl)amino]-2-pyridinyl]amino]benzoate?
The canonical SMILES for methyl 3-[[5-[(3,4-difluorobenzoyl)amino]-2-pyridinyl]amino]benzoate is COC(=O)c1cccc(Nc2ccc(NC(=O)c3ccc(F)c(F)c3)cn2)c1.
What is the InChIKey of methyl 3-[[5-[(3,4-difluorobenzoyl)amino]-2-pyridinyl]amino]benzoate?
The InChIKey is OYPLKNIKGNCHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N3O3/c1-28-20(27)13-3-2-4-14(9-13)24-18-8-6-15(11-23-18)25-19(26)12-5-7-16(21)17(22)10-12/h2-11H,1H3,(H,23,24)(H,25,26).
What are the key properties of methyl 3-[[5-[(3,4-difluorobenzoyl)amino]-2-pyridinyl]amino]benzoate?
methyl 3-[[5-[(3,4-difluorobenzoyl)amino]-2-pyridinyl]amino]benzoate has a molecular weight of 383.35 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-[(3,4-difluorobenzoyl)amino]-2-pyridinyl]amino]benzoate is sourced from PubChem (CID 113020698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).