2-[3-[5-fluoro-2-(2-methoxyethoxy)-4-morpholin-4-ylanilino]prop-1-ynyl]-N-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)cyclohexyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-amine

C39H48F4N4O4S — CID 172535472

About 2-[3-[5-fluoro-2-(2-methoxyethoxy)-4-morpholin-4-ylanilino]prop-1-ynyl]-N-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)cyclohexyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-amine

2-[3-[5-fluoro-2-(2-methoxyethoxy)-4-morpholin-4-ylanilino]prop-1-ynyl]-N-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)cyclohexyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-amine (PubChem CID 172535472) has the molecular formula C39H48F4N4O4S and a molecular weight of 744.90 g/mol. Its IUPAC name is 2-[3-[5-fluoro-2-(2-methoxyethoxy)-4-morpholin-4-ylanilino]prop-1-ynyl]-N-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)cyclohexyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-amine.

Molecular Properties

• Compound Name: 2-[3-[5-fluoro-2-(2-methoxyethoxy)-4-morpholin-4-ylanilino]prop-1-ynyl]-N-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)cyclohexyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-amine
• PubChem CID: 172535472
• Molecular Formula: C39H48F4N4O4S
• Molecular Weight: 744.90 g/mol
• Exact Mass: 744.33
• IUPAC Name: 2-[3-[5-fluoro-2-(2-methoxyethoxy)-4-morpholin-4-ylanilino]prop-1-ynyl]-N-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)cyclohexyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-amine
• SMILES: COCCOc1cc(N2CCOCC2)c(F)cc1NCC#Cc1sc2c(NC3CCC(N4CC5(CCOCC5)C4)CC3)cccc2c1CC(F)(F)F
• InChI: InChI=1S/C39H48F4N4O4S/c1-48-20-21-51-35-23-34(46-14-18-50-19-15-46)31(40)22-33(35)44-13-3-6-36-30(24-39(41,42)43)29-4-2-5-32(37(29)52-36)45-27-7-9-28(10-8-27)47-25-38(26-47)11-16-49-17-12-38/h2,4-5,22-23,27-28,44-45H,7-21,24-26H2,1H3
• InChIKey: DUZMITQCSOBLDJ-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 67.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.90
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-fluoro-2-(2-methoxyethoxy)-4-morpholin-4-ylanilino]prop-1-ynyl]-N-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)cyclohexyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-amine?

The IUPAC name of 2-[3-[5-fluoro-2-(2-methoxyethoxy)-4-morpholin-4-ylanilino]prop-1-ynyl]-N-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)cyclohexyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-amine (CID 172535472) is 2-[3-[5-fluoro-2-(2-methoxyethoxy)-4-morpholin-4-ylanilino]prop-1-ynyl]-N-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)cyclohexyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-amine.

What is the SMILES notation for 2-[3-[5-fluoro-2-(2-methoxyethoxy)-4-morpholin-4-ylanilino]prop-1-ynyl]-N-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)cyclohexyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-amine?

The canonical SMILES for 2-[3-[5-fluoro-2-(2-methoxyethoxy)-4-morpholin-4-ylanilino]prop-1-ynyl]-N-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)cyclohexyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-amine is COCCOc1cc(N2CCOCC2)c(F)cc1NCC#Cc1sc2c(NC3CCC(N4CC5(CCOCC5)C4)CC3)cccc2c1CC(F)(F)F.

What is the InChIKey of 2-[3-[5-fluoro-2-(2-methoxyethoxy)-4-morpholin-4-ylanilino]prop-1-ynyl]-N-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)cyclohexyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-amine?

The InChIKey is DUZMITQCSOBLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48F4N4O4S/c1-48-20-21-51-35-23-34(46-14-18-50-19-15-46)31(40)22-33(35)44-13-3-6-36-30(24-39(41,42)43)29-4-2-5-32(37(29)52-36)45-27-7-9-28(10-8-27)47-25-38(26-47)11-16-49-17-12-38/h2,4-5,22-23,27-28,44-45H,7-21,24-26H2,1H3.

What are the key properties of 2-[3-[5-fluoro-2-(2-methoxyethoxy)-4-morpholin-4-ylanilino]prop-1-ynyl]-N-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)cyclohexyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-amine?

2-[3-[5-fluoro-2-(2-methoxyethoxy)-4-morpholin-4-ylanilino]prop-1-ynyl]-N-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)cyclohexyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-amine has a molecular weight of 744.90 g/mol, XLogP of 7.31, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-fluoro-2-(2-methoxyethoxy)-4-morpholin-4-ylanilino]prop-1-ynyl]-N-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)cyclohexyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-amine is sourced from PubChem (CID 172535472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).