ethyl 3-[6-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]-4-methylbenzoate

C22H18F2N2O3 — CID 24775714

IUPACethyl 3-[6-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]-4-methylbenzoate
SMILESCCOC(=O)c1ccc(C)c(-c2ccc(NC(=O)c3c(F)cccc3F)nc2)c1
InChIInChI=1S/C22H18F2N2O3/c1-3-29-22(28)14-8-7-13(2)16(11-14)15-9-10-19(25-12-15)26-21(27)20-17(23)5-4-6-18(20)24/h4-12H,3H2,1-2H3,(H,25,26,27)
InChIKeyNRDRFIQYLSOEAF-UHFFFAOYSA-N
MW396.39 g/mol
LogP4.76
Rot. Bonds5

About ethyl 3-[6-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]-4-methylbenzoate

ethyl 3-[6-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]-4-methylbenzoate (PubChem CID 24775714) has the molecular formula C22H18F2N2O3 and a molecular weight of 396.39 g/mol. Its IUPAC name is ethyl 3-[6-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]-4-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-[6-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]-4-methylbenzoate
PubChem CID24775714
Molecular FormulaC22H18F2N2O3
Molecular Weight396.39 g/mol
Exact Mass396.13
IUPAC Nameethyl 3-[6-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]-4-methylbenzoate
SMILESCCOC(=O)c1ccc(C)c(-c2ccc(NC(=O)c3c(F)cccc3F)nc2)c1
InChIInChI=1S/C22H18F2N2O3/c1-3-29-22(28)14-8-7-13(2)16(11-14)15-9-10-19(25-12-15)26-21(27)20-17(23)5-4-6-18(20)24/h4-12H,3H2,1-2H3,(H,25,26,27)
InChIKeyNRDRFIQYLSOEAF-UHFFFAOYSA-N
XLogP4.76
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]-4-methylbenzoate?
The IUPAC name of ethyl 3-[6-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]-4-methylbenzoate (CID 24775714) is ethyl 3-[6-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]-4-methylbenzoate.
What is the SMILES notation for ethyl 3-[6-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]-4-methylbenzoate?
The canonical SMILES for ethyl 3-[6-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]-4-methylbenzoate is CCOC(=O)c1ccc(C)c(-c2ccc(NC(=O)c3c(F)cccc3F)nc2)c1.
What is the InChIKey of ethyl 3-[6-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]-4-methylbenzoate?
The InChIKey is NRDRFIQYLSOEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N2O3/c1-3-29-22(28)14-8-7-13(2)16(11-14)15-9-10-19(25-12-15)26-21(27)20-17(23)5-4-6-18(20)24/h4-12H,3H2,1-2H3,(H,25,26,27).
What are the key properties of ethyl 3-[6-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]-4-methylbenzoate?
ethyl 3-[6-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]-4-methylbenzoate has a molecular weight of 396.39 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]-4-methylbenzoate is sourced from PubChem (CID 24775714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).