5-[[4-[[5-(2-cyclopentylethoxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile

C33H37F3N4OS — CID 159562197

About 5-[[4-[[5-(2-cyclopentylethoxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile

5-[[4-[[5-(2-cyclopentylethoxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile (PubChem CID 159562197) has the molecular formula C33H37F3N4OS and a molecular weight of 594.75 g/mol. Its IUPAC name is 5-[[4-[[5-(2-cyclopentylethoxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-[[5-(2-cyclopentylethoxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile
• PubChem CID: 159562197
• Molecular Formula: C33H37F3N4OS
• Molecular Weight: 594.75 g/mol
• Exact Mass: 594.26
• IUPAC Name: 5-[[4-[[5-(2-cyclopentylethoxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile
• SMILES: N#CC1=Cc2cc(CN3CCC(Nc4c(COCCC5CCCC5)cnc5sc(CC(F)(F)F)cc45)CC3)ccc2C1
• InChI: InChI=1S/C33H37F3N4OS/c34-33(35,36)17-29-16-30-31(27(19-38-32(30)42-29)21-41-12-9-22-3-1-2-4-22)39-28-7-10-40(11-8-28)20-23-5-6-25-14-24(18-37)15-26(25)13-23/h5-6,13,15-16,19,22,28H,1-4,7-12,14,17,20-21H2,(H,38,39)
• InChIKey: MGTLVHPFTOSCDU-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 61.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.75
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[[4-[[5-(2-cyclopentylethoxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile (CID 159562197) is 5-[[4-[[5-(2-cyclopentylethoxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile.

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

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

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

The InChIKey is MGTLVHPFTOSCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3N4OS/c34-33(35,36)17-29-16-30-31(27(19-38-32(30)42-29)21-41-12-9-22-3-1-2-4-22)39-28-7-10-40(11-8-28)20-23-5-6-25-14-24(18-37)15-26(25)13-23/h5-6,13,15-16,19,22,28H,1-4,7-12,14,17,20-21H2,(H,38,39).

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

5-[[4-[[5-(2-cyclopentylethoxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile has a molecular weight of 594.75 g/mol, XLogP of 8.04, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[5-(2-cyclopentylethoxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile is sourced from PubChem (CID 159562197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).