3-fluoro-1-methyl-N-[2-[3-[4-(1-oxo-1λ5-phosphetan-1-yl)-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine

C29H32F4N3O2PS — CID 172535961

About 3-fluoro-1-methyl-N-[2-[3-[4-(1-oxo-1λ5-phosphetan-1-yl)-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine

3-fluoro-1-methyl-N-[2-[3-[4-(1-oxo-1λ5-phosphetan-1-yl)-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine (PubChem CID 172535961) has the molecular formula C29H32F4N3O2PS and a molecular weight of 596.65 g/mol. Its IUPAC name is 3-fluoro-1-methyl-N-[2-[3-[4-(1-oxo-1λ5-phosphetan-1-yl)-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine.

Molecular Properties

• Compound Name: 3-fluoro-1-methyl-N-[2-[3-[4-(1-oxo-1λ5-phosphetan-1-yl)-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine
• PubChem CID: 172535961
• Molecular Formula: C29H32F4N3O2PS
• Molecular Weight: 596.65 g/mol
• Exact Mass: 596.21
• IUPAC Name: 3-fluoro-1-methyl-N-[2-[3-[4-(1-oxo-1λ5-phosphetan-1-yl)-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine
• SMILES: [2H]C([2H])([2H])Oc1cc(P2(=O)CCC2)ccc1NCC#Cc1sc2c(NC3CCN(C)CC3F)cccc2c1CC(F)(F)F
• InChI: InChI=1S/C29H32F4N3O2PS/c1-36-13-11-23(22(30)18-36)35-25-7-3-6-20-21(17-29(31,32)33)27(40-28(20)25)8-4-12-34-24-10-9-19(16-26(24)38-2)39(37)14-5-15-39/h3,6-7,9-10,16,22-23,34-35H,5,11-15,17-18H2,1-2H3/i2D3
• InChIKey: MGYHPCRAQSBYGG-BMSJAHLVSA-N
• XLogP: 6.32
• 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	596.65
LogP ≤ 5	6.32
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 3-fluoro-1-methyl-N-[2-[3-[4-(1-oxo-1λ5-phosphetan-1-yl)-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine?

The IUPAC name of 3-fluoro-1-methyl-N-[2-[3-[4-(1-oxo-1λ5-phosphetan-1-yl)-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine (CID 172535961) is 3-fluoro-1-methyl-N-[2-[3-[4-(1-oxo-1λ5-phosphetan-1-yl)-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine.

What is the SMILES notation for 3-fluoro-1-methyl-N-[2-[3-[4-(1-oxo-1λ5-phosphetan-1-yl)-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine?

The canonical SMILES for 3-fluoro-1-methyl-N-[2-[3-[4-(1-oxo-1λ5-phosphetan-1-yl)-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine is [2H]C([2H])([2H])Oc1cc(P2(=O)CCC2)ccc1NCC#Cc1sc2c(NC3CCN(C)CC3F)cccc2c1CC(F)(F)F.

What is the InChIKey of 3-fluoro-1-methyl-N-[2-[3-[4-(1-oxo-1λ5-phosphetan-1-yl)-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine?

The InChIKey is MGYHPCRAQSBYGG-BMSJAHLVSA-N. The full InChI is InChI=1S/C29H32F4N3O2PS/c1-36-13-11-23(22(30)18-36)35-25-7-3-6-20-21(17-29(31,32)33)27(40-28(20)25)8-4-12-34-24-10-9-19(16-26(24)38-2)39(37)14-5-15-39/h3,6-7,9-10,16,22-23,34-35H,5,11-15,17-18H2,1-2H3/i2D3.

What are the key properties of 3-fluoro-1-methyl-N-[2-[3-[4-(1-oxo-1λ5-phosphetan-1-yl)-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine?

3-fluoro-1-methyl-N-[2-[3-[4-(1-oxo-1λ5-phosphetan-1-yl)-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine has a molecular weight of 596.65 g/mol, XLogP of 6.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-1-methyl-N-[2-[3-[4-(1-oxo-1λ5-phosphetan-1-yl)-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine is sourced from PubChem (CID 172535961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).