5-(2-cyclopentylethoxymethyl)-N-[1-[(2-methyl-1H-inden-5-yl)methyl]piperidin-4-yl]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-amine

C33H40F3N3OS — CID 160710049

About 5-(2-cyclopentylethoxymethyl)-N-[1-[(2-methyl-1H-inden-5-yl)methyl]piperidin-4-yl]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-amine

5-(2-cyclopentylethoxymethyl)-N-[1-[(2-methyl-1H-inden-5-yl)methyl]piperidin-4-yl]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-amine (PubChem CID 160710049) has the molecular formula C33H40F3N3OS and a molecular weight of 583.76 g/mol. Its IUPAC name is 5-(2-cyclopentylethoxymethyl)-N-[1-[(2-methyl-1H-inden-5-yl)methyl]piperidin-4-yl]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-amine.

Molecular Properties

• Compound Name: 5-(2-cyclopentylethoxymethyl)-N-[1-[(2-methyl-1H-inden-5-yl)methyl]piperidin-4-yl]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-amine
• PubChem CID: 160710049
• Molecular Formula: C33H40F3N3OS
• Molecular Weight: 583.76 g/mol
• Exact Mass: 583.28
• IUPAC Name: 5-(2-cyclopentylethoxymethyl)-N-[1-[(2-methyl-1H-inden-5-yl)methyl]piperidin-4-yl]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-amine
• SMILES: CC1=Cc2cc(CN3CCC(Nc4c(COCCC5CCCC5)cnc5sc(CC(F)(F)F)cc45)CC3)ccc2C1
• InChI: InChI=1S/C33H40F3N3OS/c1-22-14-25-7-6-24(16-26(25)15-22)20-39-11-8-28(9-12-39)38-31-27(21-40-13-10-23-4-2-3-5-23)19-37-32-30(31)17-29(41-32)18-33(34,35)36/h6-7,15-17,19,23,28H,2-5,8-14,18,20-21H2,1H3,(H,37,38)
• InChIKey: KUEZBIQURQCMOS-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 37.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.76
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclopentylethoxymethyl)-N-[1-[(2-methyl-1H-inden-5-yl)methyl]piperidin-4-yl]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-amine?

The IUPAC name of 5-(2-cyclopentylethoxymethyl)-N-[1-[(2-methyl-1H-inden-5-yl)methyl]piperidin-4-yl]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-amine (CID 160710049) is 5-(2-cyclopentylethoxymethyl)-N-[1-[(2-methyl-1H-inden-5-yl)methyl]piperidin-4-yl]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-amine.

What is the SMILES notation for 5-(2-cyclopentylethoxymethyl)-N-[1-[(2-methyl-1H-inden-5-yl)methyl]piperidin-4-yl]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-amine?

The canonical SMILES for 5-(2-cyclopentylethoxymethyl)-N-[1-[(2-methyl-1H-inden-5-yl)methyl]piperidin-4-yl]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-amine is CC1=Cc2cc(CN3CCC(Nc4c(COCCC5CCCC5)cnc5sc(CC(F)(F)F)cc45)CC3)ccc2C1.

What is the InChIKey of 5-(2-cyclopentylethoxymethyl)-N-[1-[(2-methyl-1H-inden-5-yl)methyl]piperidin-4-yl]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-amine?

The InChIKey is KUEZBIQURQCMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F3N3OS/c1-22-14-25-7-6-24(16-26(25)15-22)20-39-11-8-28(9-12-39)38-31-27(21-40-13-10-23-4-2-3-5-23)19-37-32-30(31)17-29(41-32)18-33(34,35)36/h6-7,15-17,19,23,28H,2-5,8-14,18,20-21H2,1H3,(H,37,38).

What are the key properties of 5-(2-cyclopentylethoxymethyl)-N-[1-[(2-methyl-1H-inden-5-yl)methyl]piperidin-4-yl]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-amine?

5-(2-cyclopentylethoxymethyl)-N-[1-[(2-methyl-1H-inden-5-yl)methyl]piperidin-4-yl]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-amine has a molecular weight of 583.76 g/mol, XLogP of 8.53, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-cyclopentylethoxymethyl)-N-[1-[(2-methyl-1H-inden-5-yl)methyl]piperidin-4-yl]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-amine is sourced from PubChem (CID 160710049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).