ethyl (2S)-2-(2,2-difluoropropyl)-5-(2-fluoro-4-methylphenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate

C21H22F3NO3 — CID 134396365

IUPACethyl (2S)-2-(2,2-difluoropropyl)-5-(2-fluoro-4-methylphenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C)cc2F)c2c(n1)O[C@H](CC(C)(F)F)CC2
InChIInChI=1S/C21H22F3NO3/c1-4-27-20(26)18-10-16(14-7-5-12(2)9-17(14)22)15-8-6-13(11-21(3,23)24)28-19(15)25-18/h5,7,9-10,13H,4,6,8,11H2,1-3H3/t13-/m0/s1
InChIKeyIIDHCZKPLKANDP-ZDUSSCGKSA-N
MW393.41 g/mol
LogP5.11
Rot. Bonds5

About ethyl (2S)-2-(2,2-difluoropropyl)-5-(2-fluoro-4-methylphenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate

ethyl (2S)-2-(2,2-difluoropropyl)-5-(2-fluoro-4-methylphenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate (PubChem CID 134396365) has the molecular formula C21H22F3NO3 and a molecular weight of 393.41 g/mol. Its IUPAC name is ethyl (2S)-2-(2,2-difluoropropyl)-5-(2-fluoro-4-methylphenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-2-(2,2-difluoropropyl)-5-(2-fluoro-4-methylphenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate
PubChem CID134396365
Molecular FormulaC21H22F3NO3
Molecular Weight393.41 g/mol
Exact Mass393.16
IUPAC Nameethyl (2S)-2-(2,2-difluoropropyl)-5-(2-fluoro-4-methylphenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C)cc2F)c2c(n1)O[C@H](CC(C)(F)F)CC2
InChIInChI=1S/C21H22F3NO3/c1-4-27-20(26)18-10-16(14-7-5-12(2)9-17(14)22)15-8-6-13(11-21(3,23)24)28-19(15)25-18/h5,7,9-10,13H,4,6,8,11H2,1-3H3/t13-/m0/s1
InChIKeyIIDHCZKPLKANDP-ZDUSSCGKSA-N
XLogP5.11
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.41
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2R)-2-[[2,2-difluoropropyl(methyl)amino]methyl]-5-(2-fluoro-4-methylphenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate
CID 134396384
ethyl 2-[[2,2-difluoropropyl(methyl)amino]methyl]-5-(2-fluoro-4-methylphenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate
CID 134396379
ethyl (2R)-2-(difluoromethoxymethyl)-5-(2-fluoro-4-methylphenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate
CID 134396269
ethyl (2S)-2-cyclopropyl-5-(2-fluoro-4-methylphenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate
CID 134396473
ethyl 5-(2,4-difluorophenyl)-2-(methoxymethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate
CID 134363816
(2R)-7-(1-ethoxyethenyl)-2-(1-fluoroethoxymethyl)-5-(2-fluoro-4-methylphenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine
CID 134396372
(2R)-5-(2,4-difluorophenyl)-2-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxamide;(2S)-5-(2,4-difluorophenyl)-2-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxamide;ethyl (2R)-5-(2,4-difluorophenyl)-2-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate;ethyl (2S)-5-(2,4-difluorophenyl)-2-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate;methane
CID 159224273
ethyl 5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate;methanol
CID 142316400
(2R)-5-(2-fluoro-4-methylphenyl)-2-propan-2-yl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxamide
CID 134396225
2-(difluoromethyl)-5-(2-fluoro-4-methylphenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxamide
CID 142316375
5-(2,4-difluorophenyl)-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxamide
CID 134363734
1-[(2S)-5-(2,4-difluorophenyl)-2-(fluoromethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethenamine
CID 134396261

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(2,2-difluoropropyl)-5-(2-fluoro-4-methylphenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate?
The IUPAC name of ethyl (2S)-2-(2,2-difluoropropyl)-5-(2-fluoro-4-methylphenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate (CID 134396365) is ethyl (2S)-2-(2,2-difluoropropyl)-5-(2-fluoro-4-methylphenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate.
What is the SMILES notation for ethyl (2S)-2-(2,2-difluoropropyl)-5-(2-fluoro-4-methylphenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate?
The canonical SMILES for ethyl (2S)-2-(2,2-difluoropropyl)-5-(2-fluoro-4-methylphenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate is CCOC(=O)c1cc(-c2ccc(C)cc2F)c2c(n1)O[C@H](CC(C)(F)F)CC2.
What is the InChIKey of ethyl (2S)-2-(2,2-difluoropropyl)-5-(2-fluoro-4-methylphenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate?
The InChIKey is IIDHCZKPLKANDP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22F3NO3/c1-4-27-20(26)18-10-16(14-7-5-12(2)9-17(14)22)15-8-6-13(11-21(3,23)24)28-19(15)25-18/h5,7,9-10,13H,4,6,8,11H2,1-3H3/t13-/m0/s1.
What are the key properties of ethyl (2S)-2-(2,2-difluoropropyl)-5-(2-fluoro-4-methylphenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate?
ethyl (2S)-2-(2,2-difluoropropyl)-5-(2-fluoro-4-methylphenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate has a molecular weight of 393.41 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(2,2-difluoropropyl)-5-(2-fluoro-4-methylphenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate is sourced from PubChem (CID 134396365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).