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

C34H42F3N3OS — CID 160710050

About 5-(3-cyclopentylpropoxymethyl)-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-(3-cyclopentylpropoxymethyl)-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 160710050) has the molecular formula C34H42F3N3OS and a molecular weight of 597.79 g/mol. Its IUPAC name is 5-(3-cyclopentylpropoxymethyl)-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-(3-cyclopentylpropoxymethyl)-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: 160710050
• Molecular Formula: C34H42F3N3OS
• Molecular Weight: 597.79 g/mol
• Exact Mass: 597.30
• IUPAC Name: 5-(3-cyclopentylpropoxymethyl)-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(COCCCC5CCCC5)cnc5sc(CC(F)(F)F)cc45)CC3)ccc2C1
• InChI: InChI=1S/C34H42F3N3OS/c1-23-15-26-9-8-25(17-27(26)16-23)21-40-12-10-29(11-13-40)39-32-28(22-41-14-4-7-24-5-2-3-6-24)20-38-33-31(32)18-30(42-33)19-34(35,36)37/h8-9,16-18,20,24,29H,2-7,10-15,19,21-22H2,1H3,(H,38,39)
• InChIKey: ZATCOYGQLDWATC-UHFFFAOYSA-N
• XLogP: 8.92
• TPSA: 37.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.79
LogP ≤ 5	8.92
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-(3-cyclopentylpropoxymethyl)-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-(3-cyclopentylpropoxymethyl)-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 160710050) is 5-(3-cyclopentylpropoxymethyl)-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-(3-cyclopentylpropoxymethyl)-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-(3-cyclopentylpropoxymethyl)-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(COCCCC5CCCC5)cnc5sc(CC(F)(F)F)cc45)CC3)ccc2C1.

What is the InChIKey of 5-(3-cyclopentylpropoxymethyl)-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 ZATCOYGQLDWATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42F3N3OS/c1-23-15-26-9-8-25(17-27(26)16-23)21-40-12-10-29(11-13-40)39-32-28(22-41-14-4-7-24-5-2-3-6-24)20-38-33-31(32)18-30(42-33)19-34(35,36)37/h8-9,16-18,20,24,29H,2-7,10-15,19,21-22H2,1H3,(H,38,39).

What are the key properties of 5-(3-cyclopentylpropoxymethyl)-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-(3-cyclopentylpropoxymethyl)-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 597.79 g/mol, XLogP of 8.92, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-cyclopentylpropoxymethyl)-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 160710050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).