ethyl 5-chloro-6-[[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]amino]pyridine-3-carboxylate

C18H19ClFN3O3 — CID 59242406

IUPACethyl 5-chloro-6-[[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(NCC(=O)N(C)Cc2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C18H19ClFN3O3/c1-3-26-18(25)13-8-15(19)17(21-9-13)22-10-16(24)23(2)11-12-4-6-14(20)7-5-12/h4-9H,3,10-11H2,1-2H3,(H,21,22)
InChIKeyTUMTYGOJUYZFMH-UHFFFAOYSA-N
MW379.82 g/mol
LogP3.12
Rot. Bonds7

About ethyl 5-chloro-6-[[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]amino]pyridine-3-carboxylate

ethyl 5-chloro-6-[[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]amino]pyridine-3-carboxylate (PubChem CID 59242406) has the molecular formula C18H19ClFN3O3 and a molecular weight of 379.82 g/mol. Its IUPAC name is ethyl 5-chloro-6-[[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-6-[[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]amino]pyridine-3-carboxylate
PubChem CID59242406
Molecular FormulaC18H19ClFN3O3
Molecular Weight379.82 g/mol
Exact Mass379.11
IUPAC Nameethyl 5-chloro-6-[[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(NCC(=O)N(C)Cc2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C18H19ClFN3O3/c1-3-26-18(25)13-8-15(19)17(21-9-13)22-10-16(24)23(2)11-12-4-6-14(20)7-5-12/h4-9H,3,10-11H2,1-2H3,(H,21,22)
InChIKeyTUMTYGOJUYZFMH-UHFFFAOYSA-N
XLogP3.12
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.82
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-6-[[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]amino]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-chloro-6-[[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]amino]pyridine-3-carboxylate (CID 59242406) is ethyl 5-chloro-6-[[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]amino]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-6-[[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]amino]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-6-[[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]amino]pyridine-3-carboxylate is CCOC(=O)c1cnc(NCC(=O)N(C)Cc2ccc(F)cc2)c(Cl)c1.
What is the InChIKey of ethyl 5-chloro-6-[[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]amino]pyridine-3-carboxylate?
The InChIKey is TUMTYGOJUYZFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN3O3/c1-3-26-18(25)13-8-15(19)17(21-9-13)22-10-16(24)23(2)11-12-4-6-14(20)7-5-12/h4-9H,3,10-11H2,1-2H3,(H,21,22).
What are the key properties of ethyl 5-chloro-6-[[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]amino]pyridine-3-carboxylate?
ethyl 5-chloro-6-[[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]amino]pyridine-3-carboxylate has a molecular weight of 379.82 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-6-[[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 59242406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).