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

C32H36F3N5OS — CID 118888326

About 5-[[4-[[5-(2-cyclopentylethoxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-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-indole-2-carbonitrile (PubChem CID 118888326) has the molecular formula C32H36F3N5OS and a molecular weight of 595.74 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-indole-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-indole-2-carbonitrile
• PubChem CID: 118888326
• Molecular Formula: C32H36F3N5OS
• Molecular Weight: 595.74 g/mol
• Exact Mass: 595.26
• 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-indole-2-carbonitrile
• SMILES: N#Cc1cc2cc(CN3CCC(Nc4c(COCCC5CCCC5)cnc5sc(CC(F)(F)F)cc45)CC3)ccc2[nH]1
• InChI: InChI=1S/C32H36F3N5OS/c33-32(34,35)16-27-15-28-30(24(18-37-31(28)42-27)20-41-12-9-21-3-1-2-4-21)39-25-7-10-40(11-8-25)19-22-5-6-29-23(13-22)14-26(17-36)38-29/h5-6,13-15,18,21,25,38H,1-4,7-12,16,19-20H2,(H,37,39)
• InChIKey: KXUXWDZFGKNHMX-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 76.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.74
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	2
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-indole-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-indole-2-carbonitrile (CID 118888326) is 5-[[4-[[5-(2-cyclopentylethoxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-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-indole-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-indole-2-carbonitrile is N#Cc1cc2cc(CN3CCC(Nc4c(COCCC5CCCC5)cnc5sc(CC(F)(F)F)cc45)CC3)ccc2[nH]1.

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-indole-2-carbonitrile?

The InChIKey is KXUXWDZFGKNHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N5OS/c33-32(34,35)16-27-15-28-30(24(18-37-31(28)42-27)20-41-12-9-21-3-1-2-4-21)39-25-7-10-40(11-8-25)19-22-5-6-29-23(13-22)14-26(17-36)38-29/h5-6,13-15,18,21,25,38H,1-4,7-12,16,19-20H2,(H,37,39).

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-indole-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-indole-2-carbonitrile has a molecular weight of 595.74 g/mol, XLogP of 7.93, 10 rotatable bonds, 2 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-indole-2-carbonitrile is sourced from PubChem (CID 118888326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).