1-[(2S)-2-(difluoromethoxymethyl)-5-(4-fluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethanone

C18H16F3NO3 — CID 160705937

IUPAC1-[(2S)-2-(difluoromethoxymethyl)-5-(4-fluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethanone
SMILESCC(=O)c1cc(-c2ccc(F)cc2)c2c(n1)O[C@H](COC(F)F)CC2
InChIInChI=1S/C18H16F3NO3/c1-10(23)16-8-15(11-2-4-12(19)5-3-11)14-7-6-13(9-24-18(20)21)25-17(14)22-16/h2-5,8,13,18H,6-7,9H2,1H3/t13-/m0/s1
InChIKeyKYJPMVNNMGCUHM-ZDUSSCGKSA-N
MW351.32 g/mol
LogP4.02
Rot. Bonds5

About 1-[(2S)-2-(difluoromethoxymethyl)-5-(4-fluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethanone

1-[(2S)-2-(difluoromethoxymethyl)-5-(4-fluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethanone (PubChem CID 160705937) has the molecular formula C18H16F3NO3 and a molecular weight of 351.32 g/mol. Its IUPAC name is 1-[(2S)-2-(difluoromethoxymethyl)-5-(4-fluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-(difluoromethoxymethyl)-5-(4-fluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethanone
PubChem CID160705937
Molecular FormulaC18H16F3NO3
Molecular Weight351.32 g/mol
Exact Mass351.11
IUPAC Name1-[(2S)-2-(difluoromethoxymethyl)-5-(4-fluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethanone
SMILESCC(=O)c1cc(-c2ccc(F)cc2)c2c(n1)O[C@H](COC(F)F)CC2
InChIInChI=1S/C18H16F3NO3/c1-10(23)16-8-15(11-2-4-12(19)5-3-11)14-7-6-13(9-24-18(20)21)25-17(14)22-16/h2-5,8,13,18H,6-7,9H2,1H3/t13-/m0/s1
InChIKeyKYJPMVNNMGCUHM-ZDUSSCGKSA-N
XLogP4.02
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(difluoromethoxymethyl)-5-(4-fluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethanone?
The IUPAC name of 1-[(2S)-2-(difluoromethoxymethyl)-5-(4-fluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethanone (CID 160705937) is 1-[(2S)-2-(difluoromethoxymethyl)-5-(4-fluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-(difluoromethoxymethyl)-5-(4-fluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-(difluoromethoxymethyl)-5-(4-fluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethanone is CC(=O)c1cc(-c2ccc(F)cc2)c2c(n1)O[C@H](COC(F)F)CC2.
What is the InChIKey of 1-[(2S)-2-(difluoromethoxymethyl)-5-(4-fluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethanone?
The InChIKey is KYJPMVNNMGCUHM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H16F3NO3/c1-10(23)16-8-15(11-2-4-12(19)5-3-11)14-7-6-13(9-24-18(20)21)25-17(14)22-16/h2-5,8,13,18H,6-7,9H2,1H3/t13-/m0/s1.
What are the key properties of 1-[(2S)-2-(difluoromethoxymethyl)-5-(4-fluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethanone?
1-[(2S)-2-(difluoromethoxymethyl)-5-(4-fluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethanone has a molecular weight of 351.32 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(difluoromethoxymethyl)-5-(4-fluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethanone is sourced from PubChem (CID 160705937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).