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

C25H18F2N2OS — CID 58164740

IUPAC2-(2,6-difluorophenyl)-1-(13-pyridin-3-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(-c3cccnc3)ccc1CCC2
InChIInChI=1S/C25H18F2N2OS/c26-20-6-2-7-21(27)19(20)13-23(30)25-29-22-8-1-4-15-9-10-16(12-18(15)24(22)31-25)17-5-3-11-28-14-17/h2-3,5-7,9-12,14H,1,4,8,13H2
InChIKeyYQLLHPYESBDRKN-UHFFFAOYSA-N
MW432.50 g/mol
LogP6.06
Rot. Bonds4

About 2-(2,6-difluorophenyl)-1-(13-pyridin-3-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-3-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone (PubChem CID 58164740) 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-3-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-3-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone
PubChem CID58164740
Molecular FormulaC25H18F2N2OS
Molecular Weight432.50 g/mol
Exact Mass432.11
IUPAC Name2-(2,6-difluorophenyl)-1-(13-pyridin-3-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(-c3cccnc3)ccc1CCC2
InChIInChI=1S/C25H18F2N2OS/c26-20-6-2-7-21(27)19(20)13-23(30)25-29-22-8-1-4-15-9-10-16(12-18(15)24(22)31-25)17-5-3-11-28-14-17/h2-3,5-7,9-12,14H,1,4,8,13H2
InChIKeyYQLLHPYESBDRKN-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

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

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Related Compounds

7-Phenyl-1-(5-(pyridin-2-yl)-thiazol-2-yl)-heptan-1-one
CID 24950364
2-(2,6-Difluorophenyl)-1-[13-(3-methylpyrazol-1-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone
CID 58164590
2-(2,6-Difluorophenyl)-1-[13-(1-methylpyrazol-4-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone
CID 58164594
2-(2,6-Difluorophenyl)-1-(12-pyridin-3-yl-3,11-dithia-5,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,12-tetraen-4-yl)ethanone
CID 58164595
2-(2-Fluorophenyl)-1-(13-pyridin-3-yl-3-thiatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone
CID 58164596
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
2-(2,6-Difluorophenyl)-1-(13-pyridin-3-yl-3-thiatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone
CID 58164620
2-(2,6-Difluorophenyl)-1-(13-pyridin-3-yl-5-thiatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)ethanone
CID 58164634
2-(2,6-Difluorophenyl)-1-(13-pyrazol-1-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone
CID 58164641
2-(2,4-Difluorophenyl)-1-(13-pyridin-3-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone
CID 58164671
2-(2,6-Difluorophenyl)-1-[13-(2-fluoro-4-pyridinyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone
CID 58164673
2-(2,6-Difluorophenyl)-1-(13-pyridin-4-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone
CID 58164677

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-1-(13-pyridin-3-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-3-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone (CID 58164740) is 2-(2,6-difluorophenyl)-1-(13-pyridin-3-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-3-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-3-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(-c3cccnc3)ccc1CCC2.
What is the InChIKey of 2-(2,6-difluorophenyl)-1-(13-pyridin-3-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 YQLLHPYESBDRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N2OS/c26-20-6-2-7-21(27)19(20)13-23(30)25-29-22-8-1-4-15-9-10-16(12-18(15)24(22)31-25)17-5-3-11-28-14-17/h2-3,5-7,9-12,14H,1,4,8,13H2.
What are the key properties of 2-(2,6-difluorophenyl)-1-(13-pyridin-3-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-3-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-3-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 58164740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).