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

C24H19F2N3OS — CID 58164590

IUPAC2-(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
SMILESCc1ccn(-c2ccc3c(c2)-c2sc(C(=O)Cc4c(F)cccc4F)nc2CCC3)n1
InChIInChI=1S/C24H19F2N3OS/c1-14-10-11-29(28-14)16-9-8-15-4-2-7-21-23(17(15)12-16)31-24(27-21)22(30)13-18-19(25)5-3-6-20(18)26/h3,5-6,8-12H,2,4,7,13H2,1H3
InChIKeyYYXYGCQRTHCDIC-UHFFFAOYSA-N
MW435.50 g/mol
LogP5.50
Rot. Bonds4

About 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

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 (PubChem CID 58164590) has the molecular formula C24H19F2N3OS and a molecular weight of 435.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID58164590
Molecular FormulaC24H19F2N3OS
Molecular Weight435.50 g/mol
Exact Mass435.12
IUPAC Name2-(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
SMILESCc1ccn(-c2ccc3c(c2)-c2sc(C(=O)Cc4c(F)cccc4F)nc2CCC3)n1
InChIInChI=1S/C24H19F2N3OS/c1-14-10-11-29(28-14)16-9-8-15-4-2-7-21-23(17(15)12-16)31-24(27-21)22(30)13-18-19(25)5-3-6-20(18)26/h3,5-6,8-12H,2,4,7,13H2,1H3
InChIKeyYYXYGCQRTHCDIC-UHFFFAOYSA-N
XLogP5.50
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 ≤ 55.50
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-(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccn(-c2ccc3c(c2)-c2sc(C(=O)Cc4c(F)cccc4F)nc2CCC3)n1.
What is the InChIKey of 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?
The InChIKey is YYXYGCQRTHCDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N3OS/c1-14-10-11-29(28-14)16-9-8-15-4-2-7-21-23(17(15)12-16)31-24(27-21)22(30)13-18-19(25)5-3-6-20(18)26/h3,5-6,8-12H,2,4,7,13H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 435.50 g/mol, XLogP of 5.50, 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-(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 is sourced from PubChem (CID 58164590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).