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

C23H17F2N3OS — CID 58164641

IUPAC2-(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
SMILESO=C(Cc1c(F)cccc1F)c1nc2c(s1)-c1cc(-n3cccn3)ccc1CCC2
InChIInChI=1S/C23H17F2N3OS/c24-18-5-2-6-19(25)17(18)13-21(29)23-27-20-7-1-4-14-8-9-15(28-11-3-10-26-28)12-16(14)22(20)30-23/h2-3,5-6,8-12H,1,4,7,13H2
InChIKeyYJQAKEDYSFMTMR-UHFFFAOYSA-N
MW421.47 g/mol
LogP5.19
Rot. Bonds4

About 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

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 (PubChem CID 58164641) has the molecular formula C23H17F2N3OS and a molecular weight of 421.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID58164641
Molecular FormulaC23H17F2N3OS
Molecular Weight421.47 g/mol
Exact Mass421.11
IUPAC Name2-(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
SMILESO=C(Cc1c(F)cccc1F)c1nc2c(s1)-c1cc(-n3cccn3)ccc1CCC2
InChIInChI=1S/C23H17F2N3OS/c24-18-5-2-6-19(25)17(18)13-21(29)23-27-20-7-1-4-14-8-9-15(28-11-3-10-26-28)12-16(14)22(20)30-23/h2-3,5-6,8-12H,1,4,7,13H2
InChIKeyYJQAKEDYSFMTMR-UHFFFAOYSA-N
XLogP5.19
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.47
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Cc1c(F)cccc1F)c1nc2c(s1)-c1cc(-n3cccn3)ccc1CCC2.
What is the InChIKey of 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?
The InChIKey is YJQAKEDYSFMTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N3OS/c24-18-5-2-6-19(25)17(18)13-21(29)23-27-20-7-1-4-14-8-9-15(28-11-3-10-26-28)12-16(14)22(20)30-23/h2-3,5-6,8-12H,1,4,7,13H2.
What are the key properties of 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?
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 has a molecular weight of 421.47 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58164641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).