methyl 3-[[2-(dimethylamino)-2-oxoethyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate

C18H20FN3O3 — CID 58882977

IUPACmethyl 3-[[2-(dimethylamino)-2-oxoethyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ncc(Cc2ccc(F)cc2)cc1NCC(=O)N(C)C
InChIInChI=1S/C18H20FN3O3/c1-22(2)16(23)11-20-15-9-13(10-21-17(15)18(24)25-3)8-12-4-6-14(19)7-5-12/h4-7,9-10,20H,8,11H2,1-3H3
InChIKeyZGOLRGJDSXEEJH-UHFFFAOYSA-N
MW345.37 g/mol
LogP2.10
Rot. Bonds6

About methyl 3-[[2-(dimethylamino)-2-oxoethyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate

methyl 3-[[2-(dimethylamino)-2-oxoethyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate (PubChem CID 58882977) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is methyl 3-[[2-(dimethylamino)-2-oxoethyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(dimethylamino)-2-oxoethyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate
PubChem CID58882977
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Namemethyl 3-[[2-(dimethylamino)-2-oxoethyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ncc(Cc2ccc(F)cc2)cc1NCC(=O)N(C)C
InChIInChI=1S/C18H20FN3O3/c1-22(2)16(23)11-20-15-9-13(10-21-17(15)18(24)25-3)8-12-4-6-14(19)7-5-12/h4-7,9-10,20H,8,11H2,1-3H3
InChIKeyZGOLRGJDSXEEJH-UHFFFAOYSA-N
XLogP2.10
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(dimethylamino)-2-oxoethyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate?
The IUPAC name of methyl 3-[[2-(dimethylamino)-2-oxoethyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate (CID 58882977) is methyl 3-[[2-(dimethylamino)-2-oxoethyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(dimethylamino)-2-oxoethyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(dimethylamino)-2-oxoethyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate is COC(=O)c1ncc(Cc2ccc(F)cc2)cc1NCC(=O)N(C)C.
What is the InChIKey of methyl 3-[[2-(dimethylamino)-2-oxoethyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate?
The InChIKey is ZGOLRGJDSXEEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3/c1-22(2)16(23)11-20-15-9-13(10-21-17(15)18(24)25-3)8-12-4-6-14(19)7-5-12/h4-7,9-10,20H,8,11H2,1-3H3.
What are the key properties of methyl 3-[[2-(dimethylamino)-2-oxoethyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate?
methyl 3-[[2-(dimethylamino)-2-oxoethyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate has a molecular weight of 345.37 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(dimethylamino)-2-oxoethyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate is sourced from PubChem (CID 58882977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).