methyl 6-[[3-chloro-4-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate

C19H19ClFN3O4 — CID 140894546

IUPACmethyl 6-[[3-chloro-4-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCOCC2)c2ccc(F)c(Cl)c2)nc1
InChIInChI=1S/C19H19ClFN3O4/c1-27-18(25)13-2-3-14(22-11-13)12-24(15-4-5-17(21)16(20)10-15)19(26)23-6-8-28-9-7-23/h2-5,10-11H,6-9,12H2,1H3
InChIKeyKSXNUESIQLWHHA-UHFFFAOYSA-N
MW407.83 g/mol
LogP3.12
Rot. Bonds4

About methyl 6-[[3-chloro-4-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate

methyl 6-[[3-chloro-4-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate (PubChem CID 140894546) has the molecular formula C19H19ClFN3O4 and a molecular weight of 407.83 g/mol. Its IUPAC name is methyl 6-[[3-chloro-4-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[3-chloro-4-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate
PubChem CID140894546
Molecular FormulaC19H19ClFN3O4
Molecular Weight407.83 g/mol
Exact Mass407.10
IUPAC Namemethyl 6-[[3-chloro-4-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCOCC2)c2ccc(F)c(Cl)c2)nc1
InChIInChI=1S/C19H19ClFN3O4/c1-27-18(25)13-2-3-14(22-11-13)12-24(15-4-5-17(21)16(20)10-15)19(26)23-6-8-28-9-7-23/h2-5,10-11H,6-9,12H2,1H3
InChIKeyKSXNUESIQLWHHA-UHFFFAOYSA-N
XLogP3.12
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.83
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[3-chloro-4-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[3-chloro-4-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate (CID 140894546) is methyl 6-[[3-chloro-4-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[3-chloro-4-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[3-chloro-4-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate is COC(=O)c1ccc(CN(C(=O)N2CCOCC2)c2ccc(F)c(Cl)c2)nc1.
What is the InChIKey of methyl 6-[[3-chloro-4-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate?
The InChIKey is KSXNUESIQLWHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN3O4/c1-27-18(25)13-2-3-14(22-11-13)12-24(15-4-5-17(21)16(20)10-15)19(26)23-6-8-28-9-7-23/h2-5,10-11H,6-9,12H2,1H3.
What are the key properties of methyl 6-[[3-chloro-4-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate?
methyl 6-[[3-chloro-4-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate has a molecular weight of 407.83 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[3-chloro-4-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 140894546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).