methyl 6-[2,6-difluoro-3-(propan-2-ylcarbamoyl)phenyl]-5-fluoropyridine-2-carboxylate

C17H15F3N2O3 — CID 66652581

IUPACmethyl 6-[2,6-difluoro-3-(propan-2-ylcarbamoyl)phenyl]-5-fluoropyridine-2-carboxylate
SMILESCOC(=O)c1ccc(F)c(-c2c(F)ccc(C(=O)NC(C)C)c2F)n1
InChIInChI=1S/C17H15F3N2O3/c1-8(2)21-16(23)9-4-5-10(18)13(14(9)20)15-11(19)6-7-12(22-15)17(24)25-3/h4-8H,1-3H3,(H,21,23)
InChIKeyUXKVKTMFHXTGMB-UHFFFAOYSA-N
MW352.31 g/mol
LogP3.09
Rot. Bonds4

About methyl 6-[2,6-difluoro-3-(propan-2-ylcarbamoyl)phenyl]-5-fluoropyridine-2-carboxylate

methyl 6-[2,6-difluoro-3-(propan-2-ylcarbamoyl)phenyl]-5-fluoropyridine-2-carboxylate (PubChem CID 66652581) has the molecular formula C17H15F3N2O3 and a molecular weight of 352.31 g/mol. Its IUPAC name is methyl 6-[2,6-difluoro-3-(propan-2-ylcarbamoyl)phenyl]-5-fluoropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2,6-difluoro-3-(propan-2-ylcarbamoyl)phenyl]-5-fluoropyridine-2-carboxylate
PubChem CID66652581
Molecular FormulaC17H15F3N2O3
Molecular Weight352.31 g/mol
Exact Mass352.10
IUPAC Namemethyl 6-[2,6-difluoro-3-(propan-2-ylcarbamoyl)phenyl]-5-fluoropyridine-2-carboxylate
SMILESCOC(=O)c1ccc(F)c(-c2c(F)ccc(C(=O)NC(C)C)c2F)n1
InChIInChI=1S/C17H15F3N2O3/c1-8(2)21-16(23)9-4-5-10(18)13(14(9)20)15-11(19)6-7-12(22-15)17(24)25-3/h4-8H,1-3H3,(H,21,23)
InChIKeyUXKVKTMFHXTGMB-UHFFFAOYSA-N
XLogP3.09
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[2,6-difluoro-3-(propan-2-ylcarbamoyl)phenyl]-5-fluoropyridine-2-carboxylate?
The IUPAC name of methyl 6-[2,6-difluoro-3-(propan-2-ylcarbamoyl)phenyl]-5-fluoropyridine-2-carboxylate (CID 66652581) is methyl 6-[2,6-difluoro-3-(propan-2-ylcarbamoyl)phenyl]-5-fluoropyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[2,6-difluoro-3-(propan-2-ylcarbamoyl)phenyl]-5-fluoropyridine-2-carboxylate?
The canonical SMILES for methyl 6-[2,6-difluoro-3-(propan-2-ylcarbamoyl)phenyl]-5-fluoropyridine-2-carboxylate is COC(=O)c1ccc(F)c(-c2c(F)ccc(C(=O)NC(C)C)c2F)n1.
What is the InChIKey of methyl 6-[2,6-difluoro-3-(propan-2-ylcarbamoyl)phenyl]-5-fluoropyridine-2-carboxylate?
The InChIKey is UXKVKTMFHXTGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O3/c1-8(2)21-16(23)9-4-5-10(18)13(14(9)20)15-11(19)6-7-12(22-15)17(24)25-3/h4-8H,1-3H3,(H,21,23).
What are the key properties of methyl 6-[2,6-difluoro-3-(propan-2-ylcarbamoyl)phenyl]-5-fluoropyridine-2-carboxylate?
methyl 6-[2,6-difluoro-3-(propan-2-ylcarbamoyl)phenyl]-5-fluoropyridine-2-carboxylate has a molecular weight of 352.31 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2,6-difluoro-3-(propan-2-ylcarbamoyl)phenyl]-5-fluoropyridine-2-carboxylate is sourced from PubChem (CID 66652581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).