9-(difluoromethyl)-7-ethyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;methyl 3-[5-amino-2-[2-(3,5-difluorophenyl)-1-(ethenylamino)ethyl]-6-ethenyl-3-pyridinyl]benzoate

C35H33F6N5O2 — CID 142466471

About 9-(difluoromethyl)-7-ethyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;methyl 3-[5-amino-2-[2-(3,5-difluorophenyl)-1-(ethenylamino)ethyl]-6-ethenyl-3-pyridinyl]benzoate

9-(difluoromethyl)-7-ethyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;methyl 3-[5-amino-2-[2-(3,5-difluorophenyl)-1-(ethenylamino)ethyl]-6-ethenyl-3-pyridinyl]benzoate (PubChem CID 142466471) has the molecular formula C35H33F6N5O2 and a molecular weight of 669.67 g/mol. Its IUPAC name is 9-(difluoromethyl)-7-ethyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;methyl 3-[5-amino-2-[2-(3,5-difluorophenyl)-1-(ethenylamino)ethyl]-6-ethenyl-3-pyridinyl]benzoate.

Molecular Properties

• Compound Name: 9-(difluoromethyl)-7-ethyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;methyl 3-[5-amino-2-[2-(3,5-difluorophenyl)-1-(ethenylamino)ethyl]-6-ethenyl-3-pyridinyl]benzoate
• PubChem CID: 142466471
• Molecular Formula: C35H33F6N5O2
• Molecular Weight: 669.67 g/mol
• Exact Mass: 669.25
• IUPAC Name: 9-(difluoromethyl)-7-ethyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;methyl 3-[5-amino-2-[2-(3,5-difluorophenyl)-1-(ethenylamino)ethyl]-6-ethenyl-3-pyridinyl]benzoate
• SMILES: C=CNC(Cc1cc(F)cc(F)c1)c1nc(C=C)c(N)cc1-c1cccc(C(=O)OC)c1.CCn1nc(C(F)F)c2c1C(F)(F)C1CC21
• InChI: InChI=1S/C25H23F2N3O2.C10H10F4N2/c1-4-22-21(28)14-20(16-7-6-8-17(12-16)25(31)32-3)24(30-22)23(29-5-2)11-15-9-18(26)13-19(27)10-15;1-2-16-8-6(7(15-16)9(11)12)4-3-5(4)10(8,13)14/h4-10,12-14,23,29H,1-2,11,28H2,3H3;4-5,9H,2-3H2,1H3
• InChIKey: ZBAUWSXGPNKMRB-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 95.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.67
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 9-(difluoromethyl)-7-ethyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;methyl 3-[5-amino-2-[2-(3,5-difluorophenyl)-1-(ethenylamino)ethyl]-6-ethenyl-3-pyridinyl]benzoate?

The IUPAC name of 9-(difluoromethyl)-7-ethyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;methyl 3-[5-amino-2-[2-(3,5-difluorophenyl)-1-(ethenylamino)ethyl]-6-ethenyl-3-pyridinyl]benzoate (CID 142466471) is 9-(difluoromethyl)-7-ethyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;methyl 3-[5-amino-2-[2-(3,5-difluorophenyl)-1-(ethenylamino)ethyl]-6-ethenyl-3-pyridinyl]benzoate.

What is the SMILES notation for 9-(difluoromethyl)-7-ethyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;methyl 3-[5-amino-2-[2-(3,5-difluorophenyl)-1-(ethenylamino)ethyl]-6-ethenyl-3-pyridinyl]benzoate?

The canonical SMILES for 9-(difluoromethyl)-7-ethyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;methyl 3-[5-amino-2-[2-(3,5-difluorophenyl)-1-(ethenylamino)ethyl]-6-ethenyl-3-pyridinyl]benzoate is C=CNC(Cc1cc(F)cc(F)c1)c1nc(C=C)c(N)cc1-c1cccc(C(=O)OC)c1.CCn1nc(C(F)F)c2c1C(F)(F)C1CC21.

What is the InChIKey of 9-(difluoromethyl)-7-ethyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;methyl 3-[5-amino-2-[2-(3,5-difluorophenyl)-1-(ethenylamino)ethyl]-6-ethenyl-3-pyridinyl]benzoate?

The InChIKey is ZBAUWSXGPNKMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O2.C10H10F4N2/c1-4-22-21(28)14-20(16-7-6-8-17(12-16)25(31)32-3)24(30-22)23(29-5-2)11-15-9-18(26)13-19(27)10-15;1-2-16-8-6(7(15-16)9(11)12)4-3-5(4)10(8,13)14/h4-10,12-14,23,29H,1-2,11,28H2,3H3;4-5,9H,2-3H2,1H3.

What are the key properties of 9-(difluoromethyl)-7-ethyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;methyl 3-[5-amino-2-[2-(3,5-difluorophenyl)-1-(ethenylamino)ethyl]-6-ethenyl-3-pyridinyl]benzoate?

9-(difluoromethyl)-7-ethyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;methyl 3-[5-amino-2-[2-(3,5-difluorophenyl)-1-(ethenylamino)ethyl]-6-ethenyl-3-pyridinyl]benzoate has a molecular weight of 669.67 g/mol, XLogP of 8.10, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(difluoromethyl)-7-ethyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;methyl 3-[5-amino-2-[2-(3,5-difluorophenyl)-1-(ethenylamino)ethyl]-6-ethenyl-3-pyridinyl]benzoate is sourced from PubChem (CID 142466471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).