tris(N-(2,6-difluorophenyl)-4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxamide);ethyl 4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylate;4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-amine;4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-ol;(4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl) trifluoromethanesulfonate;hydrochloride

C151H119ClF9N25O9S — CID 159474621

About tris(N-(2,6-difluorophenyl)-4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxamide);ethyl 4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylate;4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-amine;4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-ol;(4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl) trifluoromethanesulfonate;hydrochloride

tris(N-(2,6-difluorophenyl)-4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxamide);ethyl 4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylate;4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-amine;4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-ol;(4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl) trifluoromethanesulfonate;hydrochloride (PubChem CID 159474621) has the molecular formula C151H119ClF9N25O9S and a molecular weight of 2666.28 g/mol. Its IUPAC name is tris(N-(2,6-difluorophenyl)-4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxamide);ethyl 4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylate;4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-amine;4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-ol;(4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl) trifluoromethanesulfonate;hydrochloride.

Molecular Properties

• Compound Name: tris(N-(2,6-difluorophenyl)-4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxamide);ethyl 4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylate;4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-amine;4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-ol;(4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl) trifluoromethanesulfonate;hydrochloride
• PubChem CID: 159474621
• Molecular Formula: C151H119ClF9N25O9S
• Molecular Weight: 2666.28 g/mol
• Exact Mass: 2663.89
• IUPAC Name: tris(N-(2,6-difluorophenyl)-4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxamide);ethyl 4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylate;4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-amine;4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-ol;(4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl) trifluoromethanesulfonate;hydrochloride
• SMILES: CCOC(=O)c1ccc2c(c1)CCCc1cnc(-c3cccnc3)nc1-2.Cl.Nc1ccc2c(c1)CCCc1cnc(-c3cccnc3)nc1-2.O=C(Nc1c(F)cccc1F)c1ccc2c(c1)CCCc1cnc(-c3cccnc3)nc1-2.O=C(Nc1c(F)cccc1F)c1ccc2c(c1)CCCc1cnc(-c3cccnc3)nc1-2.O=C(Nc1c(F)cccc1F)c1ccc2c(c1)CCCc1cnc(-c3cccnc3)nc1-2.O=S(=O)(Oc1ccc2c(c1)CCCc1cnc(-c3cccnc3)nc1-2)C(F)(F)F.Oc1ccc2c(c1)CCCc1cnc(-c3cccnc3)nc1-2
• InChI: InChI=1S/3C25H18F2N4O.C21H19N3O2.C19H14F3N3O3S.C18H16N4.C18H15N3O.ClH/c3*26-20-7-2-8-21(27)23(20)31-25(32)16-9-10-19-15(12-16)4-1-5-17-14-29-24(30-22(17)19)18-6-3-11-28-13-18;1-2-26-21(25)15-8-9-18-14(11-15)5-3-6-16-13-23-20(24-19(16)18)17-7-4-10-22-12-17;20-19(21,22)29(26,27)28-15-6-7-16-12(9-15)3-1-4-13-11-24-18(25-17(13)16)14-5-2-8-23-10-14;19-15-6-7-16-12(9-15)3-1-4-13-11-21-18(22-17(13)16)14-5-2-8-20-10-14;22-15-6-7-16-12(9-15)3-1-4-13-11-20-18(21-17(13)16)14-5-2-8-19-10-14;/h3*2-3,6-14H,1,4-5H2,(H,31,32);4,7-13H,2-3,5-6H2,1H3;2,5-11H,1,3-4H2;2,5-11H,1,3-4,19H2;2,5-11,22H,1,3-4H2;1H
• InChIKey: RKVNJKNBHMNIDO-UHFFFAOYSA-N
• XLogP: 30.57
• TPSA: 473.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 17
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2666.28
LogP ≤ 5	30.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris(N-(2,6-difluorophenyl)-4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxamide);ethyl 4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylate;4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-amine;4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-ol;(4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl) trifluoromethanesulfonate;hydrochloride?

The IUPAC name of tris(N-(2,6-difluorophenyl)-4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxamide);ethyl 4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylate;4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-amine;4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-ol;(4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl) trifluoromethanesulfonate;hydrochloride (CID 159474621) is tris(N-(2,6-difluorophenyl)-4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxamide);ethyl 4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylate;4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-amine;4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-ol;(4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl) trifluoromethanesulfonate;hydrochloride.

What is the SMILES notation for tris(N-(2,6-difluorophenyl)-4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxamide);ethyl 4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylate;4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-amine;4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-ol;(4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl) trifluoromethanesulfonate;hydrochloride?

The canonical SMILES for tris(N-(2,6-difluorophenyl)-4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxamide);ethyl 4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylate;4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-amine;4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-ol;(4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl) trifluoromethanesulfonate;hydrochloride is CCOC(=O)c1ccc2c(c1)CCCc1cnc(-c3cccnc3)nc1-2.Cl.Nc1ccc2c(c1)CCCc1cnc(-c3cccnc3)nc1-2.O=C(Nc1c(F)cccc1F)c1ccc2c(c1)CCCc1cnc(-c3cccnc3)nc1-2.O=C(Nc1c(F)cccc1F)c1ccc2c(c1)CCCc1cnc(-c3cccnc3)nc1-2.O=C(Nc1c(F)cccc1F)c1ccc2c(c1)CCCc1cnc(-c3cccnc3)nc1-2.O=S(=O)(Oc1ccc2c(c1)CCCc1cnc(-c3cccnc3)nc1-2)C(F)(F)F.Oc1ccc2c(c1)CCCc1cnc(-c3cccnc3)nc1-2.

What is the InChIKey of tris(N-(2,6-difluorophenyl)-4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxamide);ethyl 4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylate;4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-amine;4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-ol;(4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl) trifluoromethanesulfonate;hydrochloride?

The InChIKey is RKVNJKNBHMNIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/3C25H18F2N4O.C21H19N3O2.C19H14F3N3O3S.C18H16N4.C18H15N3O.ClH/c3*26-20-7-2-8-21(27)23(20)31-25(32)16-9-10-19-15(12-16)4-1-5-17-14-29-24(30-22(17)19)18-6-3-11-28-13-18;1-2-26-21(25)15-8-9-18-14(11-15)5-3-6-16-13-23-20(24-19(16)18)17-7-4-10-22-12-17;20-19(21,22)29(26,27)28-15-6-7-16-12(9-15)3-1-4-13-11-24-18(25-17(13)16)14-5-2-8-23-10-14;19-15-6-7-16-12(9-15)3-1-4-13-11-21-18(22-17(13)16)14-5-2-8-20-10-14;22-15-6-7-16-12(9-15)3-1-4-13-11-20-18(21-17(13)16)14-5-2-8-19-10-14;/h3*2-3,6-14H,1,4-5H2,(H,31,32);4,7-13H,2-3,5-6H2,1H3;2,5-11H,1,3-4H2;2,5-11H,1,3-4,19H2;2,5-11,22H,1,3-4H2;1H.

What are the key properties of tris(N-(2,6-difluorophenyl)-4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxamide);ethyl 4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylate;4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-amine;4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-ol;(4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl) trifluoromethanesulfonate;hydrochloride?

tris(N-(2,6-difluorophenyl)-4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxamide);ethyl 4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylate;4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-amine;4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-ol;(4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl) trifluoromethanesulfonate;hydrochloride has a molecular weight of 2666.28 g/mol, XLogP of 30.57, 17 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for tris(N-(2,6-difluorophenyl)-4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxamide);ethyl 4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylate;4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-amine;4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-ol;(4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl) trifluoromethanesulfonate;hydrochloride is sourced from PubChem (CID 159474621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).