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

C33H38F3N5OS — CID 118888703

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

5-[[4-[[5-(3-cyclopentylpropoxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile (PubChem CID 118888703) has the molecular formula C33H38F3N5OS and a molecular weight of 609.76 g/mol. Its IUPAC name is 5-[[4-[[5-(3-cyclopentylpropoxymethyl)-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-(3-cyclopentylpropoxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile
• PubChem CID: 118888703
• Molecular Formula: C33H38F3N5OS
• Molecular Weight: 609.76 g/mol
• Exact Mass: 609.27
• IUPAC Name: 5-[[4-[[5-(3-cyclopentylpropoxymethyl)-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(COCCCC5CCCC5)cnc5sc(CC(F)(F)F)cc45)CC3)ccc2[nH]1
• InChI: InChI=1S/C33H38F3N5OS/c34-33(35,36)17-28-16-29-31(25(19-38-32(29)43-28)21-42-13-3-6-22-4-1-2-5-22)40-26-9-11-41(12-10-26)20-23-7-8-30-24(14-23)15-27(18-37)39-30/h7-8,14-16,19,22,26,39H,1-6,9-13,17,20-21H2,(H,38,40)
• InChIKey: PJNFDCVVDZYVSX-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 76.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.76
LogP ≤ 5	8.32
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-(3-cyclopentylpropoxymethyl)-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-(3-cyclopentylpropoxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile (CID 118888703) is 5-[[4-[[5-(3-cyclopentylpropoxymethyl)-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-(3-cyclopentylpropoxymethyl)-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-(3-cyclopentylpropoxymethyl)-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(COCCCC5CCCC5)cnc5sc(CC(F)(F)F)cc45)CC3)ccc2[nH]1.

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

The InChIKey is PJNFDCVVDZYVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F3N5OS/c34-33(35,36)17-28-16-29-31(25(19-38-32(29)43-28)21-42-13-3-6-22-4-1-2-5-22)40-26-9-11-41(12-10-26)20-23-7-8-30-24(14-23)15-27(18-37)39-30/h7-8,14-16,19,22,26,39H,1-6,9-13,17,20-21H2,(H,38,40).

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

5-[[4-[[5-(3-cyclopentylpropoxymethyl)-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 609.76 g/mol, XLogP of 8.32, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[5-(3-cyclopentylpropoxymethyl)-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 118888703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).