methyl 6-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyridine-3-carboxylate

C24H20F2N2O6S — CID 25262742

IUPACmethyl 6-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)C(Oc2ccc(F)cc2F)c2ccc(S(=O)(=O)C3CC3)cc2)nc1
InChIInChI=1S/C24H20F2N2O6S/c1-33-24(30)15-4-11-21(27-13-15)28-23(29)22(34-20-10-5-16(25)12-19(20)26)14-2-6-17(7-3-14)35(31,32)18-8-9-18/h2-7,10-13,18,22H,8-9H2,1H3,(H,27,28,29)
InChIKeyKLIVUZHQTGRFCY-UHFFFAOYSA-N
MW502.50 g/mol
LogP3.84
Rot. Bonds8

About methyl 6-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyridine-3-carboxylate

methyl 6-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyridine-3-carboxylate (PubChem CID 25262742) has the molecular formula C24H20F2N2O6S and a molecular weight of 502.50 g/mol. Its IUPAC name is methyl 6-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyridine-3-carboxylate
PubChem CID25262742
Molecular FormulaC24H20F2N2O6S
Molecular Weight502.50 g/mol
Exact Mass502.10
IUPAC Namemethyl 6-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)C(Oc2ccc(F)cc2F)c2ccc(S(=O)(=O)C3CC3)cc2)nc1
InChIInChI=1S/C24H20F2N2O6S/c1-33-24(30)15-4-11-21(27-13-15)28-23(29)22(34-20-10-5-16(25)12-19(20)26)14-2-6-17(7-3-14)35(31,32)18-8-9-18/h2-7,10-13,18,22H,8-9H2,1H3,(H,27,28,29)
InChIKeyKLIVUZHQTGRFCY-UHFFFAOYSA-N
XLogP3.84
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.50
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyridine-3-carboxylate (CID 25262742) is methyl 6-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyridine-3-carboxylate is COC(=O)c1ccc(NC(=O)C(Oc2ccc(F)cc2F)c2ccc(S(=O)(=O)C3CC3)cc2)nc1.
What is the InChIKey of methyl 6-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyridine-3-carboxylate?
The InChIKey is KLIVUZHQTGRFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N2O6S/c1-33-24(30)15-4-11-21(27-13-15)28-23(29)22(34-20-10-5-16(25)12-19(20)26)14-2-6-17(7-3-14)35(31,32)18-8-9-18/h2-7,10-13,18,22H,8-9H2,1H3,(H,27,28,29).
What are the key properties of methyl 6-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyridine-3-carboxylate?
methyl 6-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyridine-3-carboxylate has a molecular weight of 502.50 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 25262742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).