1-[(2S)-5-(2,4-difluorophenyl)-2-(1-fluoroethoxymethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethenamine

C19H19F3N2O2 — CID 134396341

IUPAC1-[(2S)-5-(2,4-difluorophenyl)-2-(1-fluoroethoxymethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethenamine
SMILESC=C(N)c1cc(-c2ccc(F)cc2F)c2c(n1)O[C@H](COC(C)F)CC2
InChIInChI=1S/C19H19F3N2O2/c1-10(23)18-8-16(14-5-3-12(21)7-17(14)22)15-6-4-13(9-25-11(2)20)26-19(15)24-18/h3,5,7-8,11,13H,1,4,6,9,23H2,2H3/t11?,13-/m0/s1
InChIKeyWTTAVVDCAPGVDP-YUZLPWPTSA-N
MW364.37 g/mol
LogP3.98
Rot. Bonds5

About 1-[(2S)-5-(2,4-difluorophenyl)-2-(1-fluoroethoxymethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethenamine

1-[(2S)-5-(2,4-difluorophenyl)-2-(1-fluoroethoxymethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethenamine (PubChem CID 134396341) has the molecular formula C19H19F3N2O2 and a molecular weight of 364.37 g/mol. Its IUPAC name is 1-[(2S)-5-(2,4-difluorophenyl)-2-(1-fluoroethoxymethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethenamine.

Molecular Properties

Compound Name1-[(2S)-5-(2,4-difluorophenyl)-2-(1-fluoroethoxymethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethenamine
PubChem CID134396341
Molecular FormulaC19H19F3N2O2
Molecular Weight364.37 g/mol
Exact Mass364.14
IUPAC Name1-[(2S)-5-(2,4-difluorophenyl)-2-(1-fluoroethoxymethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethenamine
SMILESC=C(N)c1cc(-c2ccc(F)cc2F)c2c(n1)O[C@H](COC(C)F)CC2
InChIInChI=1S/C19H19F3N2O2/c1-10(23)18-8-16(14-5-3-12(21)7-17(14)22)15-6-4-13(9-25-11(2)20)26-19(15)24-18/h3,5,7-8,11,13H,1,4,6,9,23H2,2H3/t11?,13-/m0/s1
InChIKeyWTTAVVDCAPGVDP-YUZLPWPTSA-N
XLogP3.98
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-5-(2,4-difluorophenyl)-2-(1-fluoroethoxymethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethenamine?
The IUPAC name of 1-[(2S)-5-(2,4-difluorophenyl)-2-(1-fluoroethoxymethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethenamine (CID 134396341) is 1-[(2S)-5-(2,4-difluorophenyl)-2-(1-fluoroethoxymethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethenamine.
What is the SMILES notation for 1-[(2S)-5-(2,4-difluorophenyl)-2-(1-fluoroethoxymethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethenamine?
The canonical SMILES for 1-[(2S)-5-(2,4-difluorophenyl)-2-(1-fluoroethoxymethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethenamine is C=C(N)c1cc(-c2ccc(F)cc2F)c2c(n1)O[C@H](COC(C)F)CC2.
What is the InChIKey of 1-[(2S)-5-(2,4-difluorophenyl)-2-(1-fluoroethoxymethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethenamine?
The InChIKey is WTTAVVDCAPGVDP-YUZLPWPTSA-N. The full InChI is InChI=1S/C19H19F3N2O2/c1-10(23)18-8-16(14-5-3-12(21)7-17(14)22)15-6-4-13(9-25-11(2)20)26-19(15)24-18/h3,5,7-8,11,13H,1,4,6,9,23H2,2H3/t11?,13-/m0/s1.
What are the key properties of 1-[(2S)-5-(2,4-difluorophenyl)-2-(1-fluoroethoxymethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethenamine?
1-[(2S)-5-(2,4-difluorophenyl)-2-(1-fluoroethoxymethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethenamine has a molecular weight of 364.37 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-5-(2,4-difluorophenyl)-2-(1-fluoroethoxymethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethenamine is sourced from PubChem (CID 134396341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).