(8S)-N-[2-[3-[4-dimethylphosphoryl-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-5-methyl-5-azaspiro[2.5]octan-8-amine

C30H35F3N3O2PS — CID 172535868

About (8S)-N-[2-[3-[4-dimethylphosphoryl-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-5-methyl-5-azaspiro[2.5]octan-8-amine

(8S)-N-[2-[3-[4-dimethylphosphoryl-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-5-methyl-5-azaspiro[2.5]octan-8-amine (PubChem CID 172535868) has the molecular formula C30H35F3N3O2PS and a molecular weight of 592.68 g/mol. Its IUPAC name is (8S)-N-[2-[3-[4-dimethylphosphoryl-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-5-methyl-5-azaspiro[2.5]octan-8-amine.

Molecular Properties

• Compound Name: (8S)-N-[2-[3-[4-dimethylphosphoryl-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-5-methyl-5-azaspiro[2.5]octan-8-amine
• PubChem CID: 172535868
• Molecular Formula: C30H35F3N3O2PS
• Molecular Weight: 592.68 g/mol
• Exact Mass: 592.23
• IUPAC Name: (8S)-N-[2-[3-[4-dimethylphosphoryl-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-5-methyl-5-azaspiro[2.5]octan-8-amine
• SMILES: [2H]C([2H])([2H])Oc1cc(P(C)(C)=O)ccc1NCC#Cc1sc2c(N[C@H]3CCN(C)CC34CC4)cccc2c1CC(F)(F)F
• InChI: InChI=1S/C30H35F3N3O2PS/c1-36-16-12-27(29(19-36)13-14-29)35-24-8-5-7-21-22(18-30(31,32)33)26(40-28(21)24)9-6-15-34-23-11-10-20(39(3,4)37)17-25(23)38-2/h5,7-8,10-11,17,27,34-35H,12-16,18-19H2,1-4H3/t27-/m0/s1/i2D3
• InChIKey: TTYKWUKUSJAPDW-MPJYBERFSA-N
• XLogP: 6.62
• TPSA: 53.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.68
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S)-N-[2-[3-[4-dimethylphosphoryl-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-5-methyl-5-azaspiro[2.5]octan-8-amine?

The IUPAC name of (8S)-N-[2-[3-[4-dimethylphosphoryl-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-5-methyl-5-azaspiro[2.5]octan-8-amine (CID 172535868) is (8S)-N-[2-[3-[4-dimethylphosphoryl-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-5-methyl-5-azaspiro[2.5]octan-8-amine.

What is the SMILES notation for (8S)-N-[2-[3-[4-dimethylphosphoryl-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-5-methyl-5-azaspiro[2.5]octan-8-amine?

The canonical SMILES for (8S)-N-[2-[3-[4-dimethylphosphoryl-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-5-methyl-5-azaspiro[2.5]octan-8-amine is [2H]C([2H])([2H])Oc1cc(P(C)(C)=O)ccc1NCC#Cc1sc2c(N[C@H]3CCN(C)CC34CC4)cccc2c1CC(F)(F)F.

What is the InChIKey of (8S)-N-[2-[3-[4-dimethylphosphoryl-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-5-methyl-5-azaspiro[2.5]octan-8-amine?

The InChIKey is TTYKWUKUSJAPDW-MPJYBERFSA-N. The full InChI is InChI=1S/C30H35F3N3O2PS/c1-36-16-12-27(29(19-36)13-14-29)35-24-8-5-7-21-22(18-30(31,32)33)26(40-28(21)24)9-6-15-34-23-11-10-20(39(3,4)37)17-25(23)38-2/h5,7-8,10-11,17,27,34-35H,12-16,18-19H2,1-4H3/t27-/m0/s1/i2D3.

What are the key properties of (8S)-N-[2-[3-[4-dimethylphosphoryl-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-5-methyl-5-azaspiro[2.5]octan-8-amine?

(8S)-N-[2-[3-[4-dimethylphosphoryl-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-5-methyl-5-azaspiro[2.5]octan-8-amine has a molecular weight of 592.68 g/mol, XLogP of 6.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-N-[2-[3-[4-dimethylphosphoryl-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-5-methyl-5-azaspiro[2.5]octan-8-amine is sourced from PubChem (CID 172535868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).