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

C24H19F2N3OS — CID 58164594

IUPAC2-(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
SMILESCn1cc(-c2ccc3c(c2)-c2sc(C(=O)Cc4c(F)cccc4F)nc2CCC3)cn1
InChIInChI=1S/C24H19F2N3OS/c1-29-13-16(12-27-29)15-9-8-14-4-2-7-21-23(17(14)10-15)31-24(28-21)22(30)11-18-19(25)5-3-6-20(18)26/h3,5-6,8-10,12-13H,2,4,7,11H2,1H3
InChIKeyOFERNZDTVVCRBD-UHFFFAOYSA-N
MW435.50 g/mol
LogP5.40
Rot. Bonds4

About 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

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 (PubChem CID 58164594) has the molecular formula C24H19F2N3OS and a molecular weight of 435.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID58164594
Molecular FormulaC24H19F2N3OS
Molecular Weight435.50 g/mol
Exact Mass435.12
IUPAC Name2-(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
SMILESCn1cc(-c2ccc3c(c2)-c2sc(C(=O)Cc4c(F)cccc4F)nc2CCC3)cn1
InChIInChI=1S/C24H19F2N3OS/c1-29-13-16(12-27-29)15-9-8-14-4-2-7-21-23(17(14)10-15)31-24(28-21)22(30)11-18-19(25)5-3-6-20(18)26/h3,5-6,8-10,12-13H,2,4,7,11H2,1H3
InChIKeyOFERNZDTVVCRBD-UHFFFAOYSA-N
XLogP5.40
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.50
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc(-c2ccc3c(c2)-c2sc(C(=O)Cc4c(F)cccc4F)nc2CCC3)cn1.
What is the InChIKey of 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?
The InChIKey is OFERNZDTVVCRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N3OS/c1-29-13-16(12-27-29)15-9-8-14-4-2-7-21-23(17(14)10-15)31-24(28-21)22(30)11-18-19(25)5-3-6-20(18)26/h3,5-6,8-10,12-13H,2,4,7,11H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 435.50 g/mol, XLogP of 5.40, 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-(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 is sourced from PubChem (CID 58164594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).