(3R,4R)-3-fluoro-N-[2-[3-[2-methoxy-4-(methylsulfonimidoyl)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine

C27H30F4N4O2S2 — CID 172535952

About (3R,4R)-3-fluoro-N-[2-[3-[2-methoxy-4-(methylsulfonimidoyl)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine

(3R,4R)-3-fluoro-N-[2-[3-[2-methoxy-4-(methylsulfonimidoyl)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine (PubChem CID 172535952) has the molecular formula C27H30F4N4O2S2 and a molecular weight of 582.69 g/mol. Its IUPAC name is (3R,4R)-3-fluoro-N-[2-[3-[2-methoxy-4-(methylsulfonimidoyl)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine.

Molecular Properties

• Compound Name: (3R,4R)-3-fluoro-N-[2-[3-[2-methoxy-4-(methylsulfonimidoyl)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine
• PubChem CID: 172535952
• Molecular Formula: C27H30F4N4O2S2
• Molecular Weight: 582.69 g/mol
• Exact Mass: 582.17
• IUPAC Name: (3R,4R)-3-fluoro-N-[2-[3-[2-methoxy-4-(methylsulfonimidoyl)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine
• SMILES: [H]N=[S@](C)(=O)c1ccc(NCC#Cc2sc3c(N[C@@H]4CCN(C)C[C@H]4F)cccc3c2CC(F)(F)F)c(OC)c1
• InChI: InChI=1S/C27H30F4N4O2S2/c1-35-13-11-21(20(28)16-35)34-23-7-4-6-18-19(15-27(29,30)31)25(38-26(18)23)8-5-12-33-22-10-9-17(39(3,32)36)14-24(22)37-2/h4,6-7,9-10,14,20-21,32-34H,11-13,15-16H2,1-3H3/t20-,21-,39-/m1/s1
• InChIKey: AYDARAHVIQEXCU-DCEJXTRMSA-N
• XLogP: 5.97
• TPSA: 77.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.69
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-fluoro-N-[2-[3-[2-methoxy-4-(methylsulfonimidoyl)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine?

The IUPAC name of (3R,4R)-3-fluoro-N-[2-[3-[2-methoxy-4-(methylsulfonimidoyl)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine (CID 172535952) is (3R,4R)-3-fluoro-N-[2-[3-[2-methoxy-4-(methylsulfonimidoyl)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine.

What is the SMILES notation for (3R,4R)-3-fluoro-N-[2-[3-[2-methoxy-4-(methylsulfonimidoyl)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine?

The canonical SMILES for (3R,4R)-3-fluoro-N-[2-[3-[2-methoxy-4-(methylsulfonimidoyl)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine is [H]N=[S@](C)(=O)c1ccc(NCC#Cc2sc3c(N[C@@H]4CCN(C)C[C@H]4F)cccc3c2CC(F)(F)F)c(OC)c1.

What is the InChIKey of (3R,4R)-3-fluoro-N-[2-[3-[2-methoxy-4-(methylsulfonimidoyl)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine?

The InChIKey is AYDARAHVIQEXCU-DCEJXTRMSA-N. The full InChI is InChI=1S/C27H30F4N4O2S2/c1-35-13-11-21(20(28)16-35)34-23-7-4-6-18-19(15-27(29,30)31)25(38-26(18)23)8-5-12-33-22-10-9-17(39(3,32)36)14-24(22)37-2/h4,6-7,9-10,14,20-21,32-34H,11-13,15-16H2,1-3H3/t20-,21-,39-/m1/s1.

What are the key properties of (3R,4R)-3-fluoro-N-[2-[3-[2-methoxy-4-(methylsulfonimidoyl)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine?

(3R,4R)-3-fluoro-N-[2-[3-[2-methoxy-4-(methylsulfonimidoyl)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine has a molecular weight of 582.69 g/mol, XLogP of 5.97, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-3-fluoro-N-[2-[3-[2-methoxy-4-(methylsulfonimidoyl)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine is sourced from PubChem (CID 172535952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).