1-(2-amino-2-oxoethyl)-N-[(1'R,12R)-10-methyl-4-(1-methylpyrazol-4-yl)-11-oxo-3-[1-(trideuteriomethyl)indazol-5-yl]spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-cyclopentane]-1'-yl]cyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid

C35H36F3N9O5 — CID 175777104

About 1-(2-amino-2-oxoethyl)-N-[(1'R,12R)-10-methyl-4-(1-methylpyrazol-4-yl)-11-oxo-3-[1-(trideuteriomethyl)indazol-5-yl]spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-cyclopentane]-1'-yl]cyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid

1-(2-amino-2-oxoethyl)-N-[(1'R,12R)-10-methyl-4-(1-methylpyrazol-4-yl)-11-oxo-3-[1-(trideuteriomethyl)indazol-5-yl]spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-cyclopentane]-1'-yl]cyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 175777104) has the molecular formula C35H36F3N9O5 and a molecular weight of 722.74 g/mol. Its IUPAC name is 1-(2-amino-2-oxoethyl)-N-[(1'R,12R)-10-methyl-4-(1-methylpyrazol-4-yl)-11-oxo-3-[1-(trideuteriomethyl)indazol-5-yl]spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-cyclopentane]-1'-yl]cyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-(2-amino-2-oxoethyl)-N-[(1'R,12R)-10-methyl-4-(1-methylpyrazol-4-yl)-11-oxo-3-[1-(trideuteriomethyl)indazol-5-yl]spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-cyclopentane]-1'-yl]cyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 175777104
• Molecular Formula: C35H36F3N9O5
• Molecular Weight: 722.74 g/mol
• Exact Mass: 722.30
• IUPAC Name: 1-(2-amino-2-oxoethyl)-N-[(1'R,12R)-10-methyl-4-(1-methylpyrazol-4-yl)-11-oxo-3-[1-(trideuteriomethyl)indazol-5-yl]spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-cyclopentane]-1'-yl]cyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[2H]C([2H])([2H])n1ncc2cc(-c3c(-c4cnn(C)c4)[nH]c4ncc5c(c34)[C@]3(CC[C@@H](NC(=O)C4(CC(N)=O)CCC4)C3)C(=O)N5C)ccc21
• InChI: InChI=1S/C33H35N9O3.C2HF3O2/c1-40-17-20(15-36-40)28-25(18-5-6-22-19(11-18)14-37-42(22)3)26-27-23(16-35-29(26)39-28)41(2)31(45)33(27)10-7-21(12-33)38-30(44)32(8-4-9-32)13-24(34)43;3-2(4,5)1(6)7/h5-6,11,14-17,21H,4,7-10,12-13H2,1-3H3,(H2,34,43)(H,35,39)(H,38,44);(H,6,7)/t21-,33-;/m1./s1/i3D3
• InChIKey: ZVWUQALVLREHMH-YVLRICCASA-N
• XLogP: 4.08
• TPSA: 194.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	722.74
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-2-oxoethyl)-N-[(1'R,12R)-10-methyl-4-(1-methylpyrazol-4-yl)-11-oxo-3-[1-(trideuteriomethyl)indazol-5-yl]spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-cyclopentane]-1'-yl]cyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-(2-amino-2-oxoethyl)-N-[(1'R,12R)-10-methyl-4-(1-methylpyrazol-4-yl)-11-oxo-3-[1-(trideuteriomethyl)indazol-5-yl]spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-cyclopentane]-1'-yl]cyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid (CID 175777104) is 1-(2-amino-2-oxoethyl)-N-[(1'R,12R)-10-methyl-4-(1-methylpyrazol-4-yl)-11-oxo-3-[1-(trideuteriomethyl)indazol-5-yl]spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-cyclopentane]-1'-yl]cyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-(2-amino-2-oxoethyl)-N-[(1'R,12R)-10-methyl-4-(1-methylpyrazol-4-yl)-11-oxo-3-[1-(trideuteriomethyl)indazol-5-yl]spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-cyclopentane]-1'-yl]cyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-(2-amino-2-oxoethyl)-N-[(1'R,12R)-10-methyl-4-(1-methylpyrazol-4-yl)-11-oxo-3-[1-(trideuteriomethyl)indazol-5-yl]spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-cyclopentane]-1'-yl]cyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[2H]C([2H])([2H])n1ncc2cc(-c3c(-c4cnn(C)c4)[nH]c4ncc5c(c34)[C@]3(CC[C@@H](NC(=O)C4(CC(N)=O)CCC4)C3)C(=O)N5C)ccc21.

What is the InChIKey of 1-(2-amino-2-oxoethyl)-N-[(1'R,12R)-10-methyl-4-(1-methylpyrazol-4-yl)-11-oxo-3-[1-(trideuteriomethyl)indazol-5-yl]spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-cyclopentane]-1'-yl]cyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is ZVWUQALVLREHMH-YVLRICCASA-N. The full InChI is InChI=1S/C33H35N9O3.C2HF3O2/c1-40-17-20(15-36-40)28-25(18-5-6-22-19(11-18)14-37-42(22)3)26-27-23(16-35-29(26)39-28)41(2)31(45)33(27)10-7-21(12-33)38-30(44)32(8-4-9-32)13-24(34)43;3-2(4,5)1(6)7/h5-6,11,14-17,21H,4,7-10,12-13H2,1-3H3,(H2,34,43)(H,35,39)(H,38,44);(H,6,7)/t21-,33-;/m1./s1/i3D3;.

What are the key properties of 1-(2-amino-2-oxoethyl)-N-[(1'R,12R)-10-methyl-4-(1-methylpyrazol-4-yl)-11-oxo-3-[1-(trideuteriomethyl)indazol-5-yl]spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-cyclopentane]-1'-yl]cyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid?

1-(2-amino-2-oxoethyl)-N-[(1'R,12R)-10-methyl-4-(1-methylpyrazol-4-yl)-11-oxo-3-[1-(trideuteriomethyl)indazol-5-yl]spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-cyclopentane]-1'-yl]cyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 722.74 g/mol, XLogP of 4.08, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-amino-2-oxoethyl)-N-[(1'R,12R)-10-methyl-4-(1-methylpyrazol-4-yl)-11-oxo-3-[1-(trideuteriomethyl)indazol-5-yl]spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-cyclopentane]-1'-yl]cyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175777104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).