methyl 6-[[5-[(3-chloro-4-fluorophenoxy)methyl]-2-pyridinyl]carbamoyl]pyridine-3-carboxylate

C20H15ClFN3O4 — CID 167678121

IUPACmethyl 6-[[5-[(3-chloro-4-fluorophenoxy)methyl]-2-pyridinyl]carbamoyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc(COc3ccc(F)c(Cl)c3)cn2)nc1
InChIInChI=1S/C20H15ClFN3O4/c1-28-20(27)13-3-6-17(23-10-13)19(26)25-18-7-2-12(9-24-18)11-29-14-4-5-16(22)15(21)8-14/h2-10H,11H2,1H3,(H,24,25,26)
InChIKeyVCUBFSZVYAIUEJ-UHFFFAOYSA-N
MW415.81 g/mol
LogP3.89
Rot. Bonds6

About methyl 6-[[5-[(3-chloro-4-fluorophenoxy)methyl]-2-pyridinyl]carbamoyl]pyridine-3-carboxylate

methyl 6-[[5-[(3-chloro-4-fluorophenoxy)methyl]-2-pyridinyl]carbamoyl]pyridine-3-carboxylate (PubChem CID 167678121) has the molecular formula C20H15ClFN3O4 and a molecular weight of 415.81 g/mol. Its IUPAC name is methyl 6-[[5-[(3-chloro-4-fluorophenoxy)methyl]-2-pyridinyl]carbamoyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[5-[(3-chloro-4-fluorophenoxy)methyl]-2-pyridinyl]carbamoyl]pyridine-3-carboxylate
PubChem CID167678121
Molecular FormulaC20H15ClFN3O4
Molecular Weight415.81 g/mol
Exact Mass415.07
IUPAC Namemethyl 6-[[5-[(3-chloro-4-fluorophenoxy)methyl]-2-pyridinyl]carbamoyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc(COc3ccc(F)c(Cl)c3)cn2)nc1
InChIInChI=1S/C20H15ClFN3O4/c1-28-20(27)13-3-6-17(23-10-13)19(26)25-18-7-2-12(9-24-18)11-29-14-4-5-16(22)15(21)8-14/h2-10H,11H2,1H3,(H,24,25,26)
InChIKeyVCUBFSZVYAIUEJ-UHFFFAOYSA-N
XLogP3.89
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.81
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[5-[(3-chloro-4-fluorophenoxy)methyl]-2-pyridinyl]carbamoyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[5-[(3-chloro-4-fluorophenoxy)methyl]-2-pyridinyl]carbamoyl]pyridine-3-carboxylate (CID 167678121) is methyl 6-[[5-[(3-chloro-4-fluorophenoxy)methyl]-2-pyridinyl]carbamoyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[5-[(3-chloro-4-fluorophenoxy)methyl]-2-pyridinyl]carbamoyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[5-[(3-chloro-4-fluorophenoxy)methyl]-2-pyridinyl]carbamoyl]pyridine-3-carboxylate is COC(=O)c1ccc(C(=O)Nc2ccc(COc3ccc(F)c(Cl)c3)cn2)nc1.
What is the InChIKey of methyl 6-[[5-[(3-chloro-4-fluorophenoxy)methyl]-2-pyridinyl]carbamoyl]pyridine-3-carboxylate?
The InChIKey is VCUBFSZVYAIUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN3O4/c1-28-20(27)13-3-6-17(23-10-13)19(26)25-18-7-2-12(9-24-18)11-29-14-4-5-16(22)15(21)8-14/h2-10H,11H2,1H3,(H,24,25,26).
What are the key properties of methyl 6-[[5-[(3-chloro-4-fluorophenoxy)methyl]-2-pyridinyl]carbamoyl]pyridine-3-carboxylate?
methyl 6-[[5-[(3-chloro-4-fluorophenoxy)methyl]-2-pyridinyl]carbamoyl]pyridine-3-carboxylate has a molecular weight of 415.81 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[5-[(3-chloro-4-fluorophenoxy)methyl]-2-pyridinyl]carbamoyl]pyridine-3-carboxylate is sourced from PubChem (CID 167678121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).