CAS 1229006-21-6

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Also known as: 1229006-21-6, Methyl 3-(benzyloxy)-5-((2,4-difluorobenzyl)carbamoyl)-1-(2,2-dimethoxyethyl)-4-oxo-1,4-dihydropyridine-2-carboxylate, Methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-1-(2,2-dimethoxyethyl)-4-oxo-3-phenylmethoxypyridine-2-carboxylate, 2-pyridinecarboxylic acid, 5-[[[(2,4-difluorophenyl)methyl]amino]carbonyl]-1-(2,2-dimethoxyethyl)-1,4-dihydro-4-oxo-3-(phenylmethoxy)-, methyl ester, 5-((((2,4-difluorophenyl)methyl)amino)carbonyl)-1-(2,2-dimethoxyethyl)-1,4-dihydro-4-oxo-3-(phenylmethoxy)-2-pyridinecarboxylic acid methyl ester, Schembl1357439

Molecular Formula

C₂₆H₂₆F₂N₂O₇

Molecular Weight

516.5 g/mol

InChI Key

MKGWUEHHJABKDI-UHFFFAOYSA-N

1 2D Structure

CAS 1229006-21-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-1-(2,2-dimethoxyethyl)-4-oxo-3-phenylmethoxypyridine-2-carboxylate

2.1.2 InChI

InChI=1S/C26H26F2N2O7/c1-34-21(35-2)14-30-13-19(25(32)29-12-17-9-10-18(27)11-20(17)28)23(31)24(22(30)26(33)36-3)37-15-16-7-5-4-6-8-16/h4-11,13,21H,12,14-15H2,1-3H3,(H,29,32)

2.1.3 InChI Key

MKGWUEHHJABKDI-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC(CN1C=C(C(=O)C(=C1C(=O)OC)OCC2=CC=CC=C2)C(=O)NCC3=C(C=C(C=C3)F)F)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1229006-21-6

2. Methyl 3-(benzyloxy)-5-((2,4-difluorobenzyl)carbamoyl)-1-(2,2-dimethoxyethyl)-4-oxo-1,4-dihydropyridine-2-carboxylate

3. Methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-1-(2,2-dimethoxyethyl)-4-oxo-3-phenylmethoxypyridine-2-carboxylate

4. 2-pyridinecarboxylic Acid, 5-[[[(2,4-difluorophenyl)methyl]amino]carbonyl]-1-(2,2-dimethoxyethyl)-1,4-dihydro-4-oxo-3-(phenylmethoxy)-, Methyl Ester

5. 5-((((2,4-difluorophenyl)methyl)amino)carbonyl)-1-(2,2-dimethoxyethyl)-1,4-dihydro-4-oxo-3-(phenylmethoxy)-2-pyridinecarboxylic Acid Methyl Ester

6. Schembl1357439

7. Amy30060

8. Mfcd29072795

9. Zinc115957855

10. Ds-19938

11. Cs-0188049

12. A910080

13. Methyl3-(benzyloxy)-5-((2,4-difluorobenzyl)carbamoyl)-1-(2,2-dimethoxyethyl)-4-oxo-1,4-dihydropyridine-2-carboxylate

2.3 Create Date

2010-11-29

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₂₆F₂N₂O₇
Molecular Weight	516.5 g/mol
XLogP3	3.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	12
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	103
Heavy Atom Count	37
Formal Charge	0
Complexity	884
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1