2-(2,6-difluorophenyl)-1-(13-pyridin-2-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone

C25H18F2N2OS — CID 58164598

IUPAC2-(2,6-difluorophenyl)-1-(13-pyridin-2-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone
SMILESO=C(Cc1c(F)cccc1F)c1nc2c(s1)-c1cc(-c3ccccn3)ccc1CCC2
InChIInChI=1S/C25H18F2N2OS/c26-19-6-4-7-20(27)18(19)14-23(30)25-29-22-9-3-5-15-10-11-16(13-17(15)24(22)31-25)21-8-1-2-12-28-21/h1-2,4,6-8,10-13H,3,5,9,14H2
InChIKeyRYEONZRKRPHNTO-UHFFFAOYSA-N
MW432.50 g/mol
LogP6.06
Rot. Bonds4

About 2-(2,6-difluorophenyl)-1-(13-pyridin-2-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone

2-(2,6-difluorophenyl)-1-(13-pyridin-2-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone (PubChem CID 58164598) has the molecular formula C25H18F2N2OS and a molecular weight of 432.50 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-1-(13-pyridin-2-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-1-(13-pyridin-2-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone
PubChem CID58164598
Molecular FormulaC25H18F2N2OS
Molecular Weight432.50 g/mol
Exact Mass432.11
IUPAC Name2-(2,6-difluorophenyl)-1-(13-pyridin-2-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone
SMILESO=C(Cc1c(F)cccc1F)c1nc2c(s1)-c1cc(-c3ccccn3)ccc1CCC2
InChIInChI=1S/C25H18F2N2OS/c26-19-6-4-7-20(27)18(19)14-23(30)25-29-22-9-3-5-15-10-11-16(13-17(15)24(22)31-25)21-8-1-2-12-28-21/h1-2,4,6-8,10-13H,3,5,9,14H2
InChIKeyRYEONZRKRPHNTO-UHFFFAOYSA-N
XLogP6.06
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.50
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-1-(13-pyridin-2-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone?
The IUPAC name of 2-(2,6-difluorophenyl)-1-(13-pyridin-2-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone (CID 58164598) is 2-(2,6-difluorophenyl)-1-(13-pyridin-2-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone.
What is the SMILES notation for 2-(2,6-difluorophenyl)-1-(13-pyridin-2-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone?
The canonical SMILES for 2-(2,6-difluorophenyl)-1-(13-pyridin-2-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone is O=C(Cc1c(F)cccc1F)c1nc2c(s1)-c1cc(-c3ccccn3)ccc1CCC2.
What is the InChIKey of 2-(2,6-difluorophenyl)-1-(13-pyridin-2-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone?
The InChIKey is RYEONZRKRPHNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N2OS/c26-19-6-4-7-20(27)18(19)14-23(30)25-29-22-9-3-5-15-10-11-16(13-17(15)24(22)31-25)21-8-1-2-12-28-21/h1-2,4,6-8,10-13H,3,5,9,14H2.
What are the key properties of 2-(2,6-difluorophenyl)-1-(13-pyridin-2-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone?
2-(2,6-difluorophenyl)-1-(13-pyridin-2-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone has a molecular weight of 432.50 g/mol, XLogP of 6.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-1-(13-pyridin-2-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone is sourced from PubChem (CID 58164598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).