1-cyclopropyl-N-[2-[3-[5-fluoro-2-(2-methoxyethoxy)-4-morpholin-4-ylanilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine

C34H40F4N4O3S — CID 172535703

About 1-cyclopropyl-N-[2-[3-[5-fluoro-2-(2-methoxyethoxy)-4-morpholin-4-ylanilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine

1-cyclopropyl-N-[2-[3-[5-fluoro-2-(2-methoxyethoxy)-4-morpholin-4-ylanilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine (PubChem CID 172535703) has the molecular formula C34H40F4N4O3S and a molecular weight of 660.78 g/mol. Its IUPAC name is 1-cyclopropyl-N-[2-[3-[5-fluoro-2-(2-methoxyethoxy)-4-morpholin-4-ylanilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine.

Molecular Properties

• Compound Name: 1-cyclopropyl-N-[2-[3-[5-fluoro-2-(2-methoxyethoxy)-4-morpholin-4-ylanilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine
• PubChem CID: 172535703
• Molecular Formula: C34H40F4N4O3S
• Molecular Weight: 660.78 g/mol
• Exact Mass: 660.28
• IUPAC Name: 1-cyclopropyl-N-[2-[3-[5-fluoro-2-(2-methoxyethoxy)-4-morpholin-4-ylanilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine
• SMILES: COCCOc1cc(N2CCOCC2)c(F)cc1NCC#Cc1sc2c(NC3CCN(C4CC4)CC3)cccc2c1CC(F)(F)F
• InChI: InChI=1S/C34H40F4N4O3S/c1-43-18-19-45-31-21-30(42-14-16-44-17-15-42)27(35)20-29(31)39-11-3-6-32-26(22-34(36,37)38)25-4-2-5-28(33(25)46-32)40-23-9-12-41(13-10-23)24-7-8-24/h2,4-5,20-21,23-24,39-40H,7-19,22H2,1H3
• InChIKey: NHIJUKAACBYBAB-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 58.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.78
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 1-cyclopropyl-N-[2-[3-[5-fluoro-2-(2-methoxyethoxy)-4-morpholin-4-ylanilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine?

The IUPAC name of 1-cyclopropyl-N-[2-[3-[5-fluoro-2-(2-methoxyethoxy)-4-morpholin-4-ylanilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine (CID 172535703) is 1-cyclopropyl-N-[2-[3-[5-fluoro-2-(2-methoxyethoxy)-4-morpholin-4-ylanilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine.

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

The canonical SMILES for 1-cyclopropyl-N-[2-[3-[5-fluoro-2-(2-methoxyethoxy)-4-morpholin-4-ylanilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine is COCCOc1cc(N2CCOCC2)c(F)cc1NCC#Cc1sc2c(NC3CCN(C4CC4)CC3)cccc2c1CC(F)(F)F.

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

The InChIKey is NHIJUKAACBYBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F4N4O3S/c1-43-18-19-45-31-21-30(42-14-16-44-17-15-42)27(35)20-29(31)39-11-3-6-32-26(22-34(36,37)38)25-4-2-5-28(33(25)46-32)40-23-9-12-41(13-10-23)24-7-8-24/h2,4-5,20-21,23-24,39-40H,7-19,22H2,1H3.

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

1-cyclopropyl-N-[2-[3-[5-fluoro-2-(2-methoxyethoxy)-4-morpholin-4-ylanilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine has a molecular weight of 660.78 g/mol, XLogP of 6.51, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-N-[2-[3-[5-fluoro-2-(2-methoxyethoxy)-4-morpholin-4-ylanilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine is sourced from PubChem (CID 172535703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).