N-(2,6-difluorophenyl)-13-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide

C26H21F3N2OS — CID 89278584

IUPACN-(2,6-difluorophenyl)-13-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide
SMILESC=C/C=C(\C=C(/C)F)c1ccc2c(c1)-c1sc(C(=O)Nc3c(F)cccc3F)nc1CCC2
InChIInChI=1S/C26H21F3N2OS/c1-3-6-17(13-15(2)27)18-12-11-16-7-4-10-22-24(19(16)14-18)33-26(30-22)25(32)31-23-20(28)8-5-9-21(23)29/h3,5-6,8-9,11-14H,1,4,7,10H2,2H3,(H,31,32)/b15-13+,17-6+
InChIKeyCKIJUSMMLWUFEJ-GKTIZVKSSA-N
MW466.53 g/mol
LogP7.27
Rot. Bonds5

About N-(2,6-difluorophenyl)-13-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide

N-(2,6-difluorophenyl)-13-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide (PubChem CID 89278584) has the molecular formula C26H21F3N2OS and a molecular weight of 466.53 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-13-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-13-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide
PubChem CID89278584
Molecular FormulaC26H21F3N2OS
Molecular Weight466.53 g/mol
Exact Mass466.13
IUPAC NameN-(2,6-difluorophenyl)-13-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide
SMILESC=C/C=C(\C=C(/C)F)c1ccc2c(c1)-c1sc(C(=O)Nc3c(F)cccc3F)nc1CCC2
InChIInChI=1S/C26H21F3N2OS/c1-3-6-17(13-15(2)27)18-12-11-16-7-4-10-22-24(19(16)14-18)33-26(30-22)25(32)31-23-20(28)8-5-9-21(23)29/h3,5-6,8-9,11-14H,1,4,7,10H2,2H3,(H,31,32)/b15-13+,17-6+
InChIKeyCKIJUSMMLWUFEJ-GKTIZVKSSA-N
XLogP7.27
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.53
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-(2,6-difluorophenyl)-13-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide 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 N-(2,6-difluorophenyl)-13-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide?
The IUPAC name of N-(2,6-difluorophenyl)-13-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide (CID 89278584) is N-(2,6-difluorophenyl)-13-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-13-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide?
The canonical SMILES for N-(2,6-difluorophenyl)-13-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide is C=C/C=C(\C=C(/C)F)c1ccc2c(c1)-c1sc(C(=O)Nc3c(F)cccc3F)nc1CCC2.
What is the InChIKey of N-(2,6-difluorophenyl)-13-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide?
The InChIKey is CKIJUSMMLWUFEJ-GKTIZVKSSA-N. The full InChI is InChI=1S/C26H21F3N2OS/c1-3-6-17(13-15(2)27)18-12-11-16-7-4-10-22-24(19(16)14-18)33-26(30-22)25(32)31-23-20(28)8-5-9-21(23)29/h3,5-6,8-9,11-14H,1,4,7,10H2,2H3,(H,31,32)/b15-13+,17-6+.
What are the key properties of N-(2,6-difluorophenyl)-13-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide?
N-(2,6-difluorophenyl)-13-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide has a molecular weight of 466.53 g/mol, XLogP of 7.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-13-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide is sourced from PubChem (CID 89278584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).