5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(7-methyl-5-oxo-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetate;methane;2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetic acid

C55H51F9N8O9 — CID 158043750

About 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(7-methyl-5-oxo-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetate;methane;2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetic acid

5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(7-methyl-5-oxo-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetate;methane;2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetic acid (PubChem CID 158043750) has the molecular formula C55H51F9N8O9 and a molecular weight of 1139.04 g/mol. Its IUPAC name is 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(7-methyl-5-oxo-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetate;methane;2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetic acid.

Molecular Properties

• Compound Name: 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(7-methyl-5-oxo-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetate;methane;2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetic acid
• PubChem CID: 158043750
• Molecular Formula: C55H51F9N8O9
• Molecular Weight: 1139.04 g/mol
• Exact Mass: 1138.36
• IUPAC Name: 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(7-methyl-5-oxo-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetate;methane;2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetic acid
• SMILES: C.C.CCOC(=O)Cn1nc(C(F)(F)F)c2c1C1CC1C2=O.Cc1nn(CC(=O)C[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c2c1C(=O)C1CC21.O=C(O)Cn1nc(C(F)(F)F)c2c1C1CC1C2=O
• InChI: InChI=1S/C31H25F3N4O3.C12H11F3N2O3.C10H7F3N2O3.2CH4/c1-15-27-29(23-13-24(23)30(27)40)38(37-15)14-21(39)10-18(7-16-8-19(32)12-20(33)9-16)28-22(3-2-6-36-28)17-4-5-26(34)25(11-17)31(35)41;1-2-20-7(18)4-17-9-5-3-6(5)10(19)8(9)11(16-17)12(13,14)15;11-10(12,13)9-6-7(3-1-4(3)8(6)18)15(14-9)2-5(16)17;;/h2-6,8-9,11-12,18,23-24H,7,10,13-14H2,1H3,(H2,35,41);5-6H,2-4H2,1H3;3-4H,1-2H2,(H,16,17);2*1H4/t18-,23?,24?;;;;/m1..../s1
• InChIKey: FIQWWRCIXOYQCA-VNGVKSILSA-N
• XLogP: 9.38
• TPSA: 241.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1139.04
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(7-methyl-5-oxo-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetate;methane;2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetic acid?

The IUPAC name of 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(7-methyl-5-oxo-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetate;methane;2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetic acid (CID 158043750) is 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(7-methyl-5-oxo-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetate;methane;2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetic acid.

What is the SMILES notation for 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(7-methyl-5-oxo-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetate;methane;2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetic acid?

The canonical SMILES for 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(7-methyl-5-oxo-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetate;methane;2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetic acid is C.C.CCOC(=O)Cn1nc(C(F)(F)F)c2c1C1CC1C2=O.Cc1nn(CC(=O)C[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c2c1C(=O)C1CC21.O=C(O)Cn1nc(C(F)(F)F)c2c1C1CC1C2=O.

What is the InChIKey of 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(7-methyl-5-oxo-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetate;methane;2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetic acid?

The InChIKey is FIQWWRCIXOYQCA-VNGVKSILSA-N. The full InChI is InChI=1S/C31H25F3N4O3.C12H11F3N2O3.C10H7F3N2O3.2CH4/c1-15-27-29(23-13-24(23)30(27)40)38(37-15)14-21(39)10-18(7-16-8-19(32)12-20(33)9-16)28-22(3-2-6-36-28)17-4-5-26(34)25(11-17)31(35)41;1-2-20-7(18)4-17-9-5-3-6(5)10(19)8(9)11(16-17)12(13,14)15;11-10(12,13)9-6-7(3-1-4(3)8(6)18)15(14-9)2-5(16)17;;/h2-6,8-9,11-12,18,23-24H,7,10,13-14H2,1H3,(H2,35,41);5-6H,2-4H2,1H3;3-4H,1-2H2,(H,16,17);2*1H4/t18-,23?,24?;;;;/m1..../s1.

What are the key properties of 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(7-methyl-5-oxo-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetate;methane;2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetic acid?

5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(7-methyl-5-oxo-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetate;methane;2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetic acid has a molecular weight of 1139.04 g/mol, XLogP of 9.38, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(7-methyl-5-oxo-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetate;methane;2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetic acid is sourced from PubChem (CID 158043750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).