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

C34H39F3N4OS — CID 147126486

About 5-[[4-[[5-(3-cyclopentylpropoxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-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-indene-2-carbonitrile (PubChem CID 147126486) has the molecular formula C34H39F3N4OS and a molecular weight of 608.77 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-indene-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-indene-2-carbonitrile
• PubChem CID: 147126486
• Molecular Formula: C34H39F3N4OS
• Molecular Weight: 608.77 g/mol
• Exact Mass: 608.28
• 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-indene-2-carbonitrile
• SMILES: N#CC1=Cc2cc(CN3CCC(Nc4c(COCCCC5CCCC5)cnc5sc(CC(F)(F)F)cc45)CC3)ccc2C1
• InChI: InChI=1S/C34H39F3N4OS/c35-34(36,37)18-30-17-31-32(28(20-39-33(31)43-30)22-42-13-3-6-23-4-1-2-5-23)40-29-9-11-41(12-10-29)21-24-7-8-26-15-25(19-38)16-27(26)14-24/h7-8,14,16-17,20,23,29H,1-6,9-13,15,18,21-22H2,(H,39,40)
• InChIKey: BPJLZRABBKMVJA-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 61.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.77
LogP ≤ 5	8.43
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-(3-cyclopentylpropoxymethyl)-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-(3-cyclopentylpropoxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile (CID 147126486) is 5-[[4-[[5-(3-cyclopentylpropoxymethyl)-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-(3-cyclopentylpropoxymethyl)-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-(3-cyclopentylpropoxymethyl)-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(COCCCC5CCCC5)cnc5sc(CC(F)(F)F)cc45)CC3)ccc2C1.

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-indene-2-carbonitrile?

The InChIKey is BPJLZRABBKMVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F3N4OS/c35-34(36,37)18-30-17-31-32(28(20-39-33(31)43-30)22-42-13-3-6-23-4-1-2-5-23)40-29-9-11-41(12-10-29)21-24-7-8-26-15-25(19-38)16-27(26)14-24/h7-8,14,16-17,20,23,29H,1-6,9-13,15,18,21-22H2,(H,39,40).

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-indene-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-indene-2-carbonitrile has a molecular weight of 608.77 g/mol, XLogP of 8.43, 11 rotatable bonds, 1 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-indene-2-carbonitrile is sourced from PubChem (CID 147126486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).