1-(2,5-difluorophenyl)-3-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]urea;1-[2-fluoro-4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-(4-fluorophenyl)-3-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]urea

C82H75F8N21O6S3 — CID 158854560

About 1-(2,5-difluorophenyl)-3-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]urea;1-[2-fluoro-4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-(4-fluorophenyl)-3-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]urea

1-(2,5-difluorophenyl)-3-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]urea;1-[2-fluoro-4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-(4-fluorophenyl)-3-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]urea (PubChem CID 158854560) has the molecular formula C82H75F8N21O6S3 and a molecular weight of 1698.83 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-3-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]urea;1-[2-fluoro-4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-(4-fluorophenyl)-3-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-(2,5-difluorophenyl)-3-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]urea;1-[2-fluoro-4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-(4-fluorophenyl)-3-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]urea
• PubChem CID: 158854560
• Molecular Formula: C82H75F8N21O6S3
• Molecular Weight: 1698.83 g/mol
• Exact Mass: 1697.52
• IUPAC Name: 1-(2,5-difluorophenyl)-3-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]urea;1-[2-fluoro-4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-(4-fluorophenyl)-3-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]urea
• SMILES: [H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)c(F)c2)Nc2cccc1c2.[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(NC(=O)Nc3cc(F)ccc3F)cc2)Nc2cccc1c2.[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(NC(=O)Nc3ccc(F)cc3)cc2)Nc2cccc1c2
• InChI: InChI=1S/C28H24F5N7O2S.C27H25F2N7O2S.C27H26FN7O2S/c29-21-8-7-17(28(31,32)33)13-24(21)39-27(41)38-23-9-6-16(12-22(23)30)20-15-36-26-37-18-4-3-5-19(14-18)43(34,42)11-2-1-10-35-25(20)40-26;28-18-8-11-23(29)24(14-18)35-27(37)34-19-9-6-17(7-10-19)22-16-32-26-33-20-4-3-5-21(15-20)39(30,38)13-2-1-12-31-25(22)36-26;28-19-8-12-21(13-9-19)34-27(36)33-20-10-6-18(7-11-20)24-17-31-26-32-22-4-3-5-23(16-22)38(29,37)15-2-1-14-30-25(24)35-26/h3-9,12-15,34H,1-2,10-11H2,(H2,38,39,41)(H2,35,36,37,40);3-11,14-16,30H,1-2,12-13H2,(H2,34,35,37)(H2,31,32,33,36);3-13,16-17,29H,1-2,14-15H2,(H2,33,34,36)(H2,30,31,32,35)
• InChIKey: IZWNNQAAAFBUTI-UHFFFAOYSA-N
• XLogP: 20.14
• TPSA: 395.67 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 21
• Rotatable Bonds: 9
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1698.83
LogP ≤ 5	20.14
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-3-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]urea;1-[2-fluoro-4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-(4-fluorophenyl)-3-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]urea?

The IUPAC name of 1-(2,5-difluorophenyl)-3-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]urea;1-[2-fluoro-4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-(4-fluorophenyl)-3-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]urea (CID 158854560) is 1-(2,5-difluorophenyl)-3-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]urea;1-[2-fluoro-4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-(4-fluorophenyl)-3-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]urea.

What is the SMILES notation for 1-(2,5-difluorophenyl)-3-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]urea;1-[2-fluoro-4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-(4-fluorophenyl)-3-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]urea?

The canonical SMILES for 1-(2,5-difluorophenyl)-3-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]urea;1-[2-fluoro-4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-(4-fluorophenyl)-3-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]urea is [H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)c(F)c2)Nc2cccc1c2.[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(NC(=O)Nc3cc(F)ccc3F)cc2)Nc2cccc1c2.[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(NC(=O)Nc3ccc(F)cc3)cc2)Nc2cccc1c2.

What is the InChIKey of 1-(2,5-difluorophenyl)-3-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]urea;1-[2-fluoro-4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-(4-fluorophenyl)-3-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]urea?

The InChIKey is IZWNNQAAAFBUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F5N7O2S.C27H25F2N7O2S.C27H26FN7O2S/c29-21-8-7-17(28(31,32)33)13-24(21)39-27(41)38-23-9-6-16(12-22(23)30)20-15-36-26-37-18-4-3-5-19(14-18)43(34,42)11-2-1-10-35-25(20)40-26;28-18-8-11-23(29)24(14-18)35-27(37)34-19-9-6-17(7-10-19)22-16-32-26-33-20-4-3-5-21(15-20)39(30,38)13-2-1-12-31-25(22)36-26;28-19-8-12-21(13-9-19)34-27(36)33-20-10-6-18(7-11-20)24-17-31-26-32-22-4-3-5-23(16-22)38(29,37)15-2-1-14-30-25(24)35-26/h3-9,12-15,34H,1-2,10-11H2,(H2,38,39,41)(H2,35,36,37,40);3-11,14-16,30H,1-2,12-13H2,(H2,34,35,37)(H2,31,32,33,36);3-13,16-17,29H,1-2,14-15H2,(H2,33,34,36)(H2,30,31,32,35).

What are the key properties of 1-(2,5-difluorophenyl)-3-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]urea;1-[2-fluoro-4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-(4-fluorophenyl)-3-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]urea?

1-(2,5-difluorophenyl)-3-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]urea;1-[2-fluoro-4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-(4-fluorophenyl)-3-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]urea has a molecular weight of 1698.83 g/mol, XLogP of 20.14, 9 rotatable bonds, 15 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,5-difluorophenyl)-3-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]urea;1-[2-fluoro-4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-(4-fluorophenyl)-3-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]urea is sourced from PubChem (CID 158854560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).