5-(2-cyclopentylethoxymethyl)-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;1-[[5-(3-cyclopentylpropoxy)-2H-pyrrol-3-yl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;3-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile

C128H146F12N18O3S4 — CID 160710048

About 5-(2-cyclopentylethoxymethyl)-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;1-[[5-(3-cyclopentylpropoxy)-2H-pyrrol-3-yl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;3-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile

5-(2-cyclopentylethoxymethyl)-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;1-[[5-(3-cyclopentylpropoxy)-2H-pyrrol-3-yl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;3-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile (PubChem CID 160710048) has the molecular formula C128H146F12N18O3S4 and a molecular weight of 2340.94 g/mol. Its IUPAC name is 5-(2-cyclopentylethoxymethyl)-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;1-[[5-(3-cyclopentylpropoxy)-2H-pyrrol-3-yl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;3-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile.

Molecular Properties

• Compound Name: 5-(2-cyclopentylethoxymethyl)-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;1-[[5-(3-cyclopentylpropoxy)-2H-pyrrol-3-yl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;3-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile
• PubChem CID: 160710048
• Molecular Formula: C128H146F12N18O3S4
• Molecular Weight: 2340.94 g/mol
• Exact Mass: 2339.05
• IUPAC Name: 5-(2-cyclopentylethoxymethyl)-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;1-[[5-(3-cyclopentylpropoxy)-2H-pyrrol-3-yl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;3-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile
• SMILES: CC1=C(C#N)Cc2ccc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)cc21.CC1=Cc2cc(CN3CCC(Nc4c(COCCC5CCCC5)cnc5sc(CC(F)(F)F)cc45)CC3)ccc2C1.CC1=Cc2cc(CN3CCC(Nc4c(COCCCC5CCCC5)cnc5sc(CC(F)(F)F)cc45)CC3)ccc2C1.N#Cc1cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc2n1CC1=CC(OCCCC2CCCC2)=NC1
• InChI: InChI=1S/C36H40F3N7OS.C34H42F3N3OS.C33H40F3N3OS.C25H24F3N5S/c37-36(38,39)18-30-17-31-34(42-23-43-35(31)48-30)44-28-9-11-45(12-10-28)21-25-7-8-32-27(14-25)16-29(19-40)46(32)22-26-15-33(41-20-26)47-13-3-6-24-4-1-2-5-24;1-23-15-26-9-8-25(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;1-22-14-25-7-6-24(16-26(25)15-22)20-39-11-8-28(9-12-39)38-31-27(21-40-13-10-23-4-2-3-5-23)19-37-32-30(31)17-29(41-32)18-33(34,35)36;1-15-18(12-29)9-17-3-2-16(8-21(15)17)13-33-6-4-19(5-7-33)32-23-22-10-20(11-25(26,27)28)34-24(22)31-14-30-23/h7-8,14-17,23-24,28H,1-6,9-13,18,20-22H2,(H,42,43,44);8-9,16-18,20,24,29H,2-7,10-15,19,21-22H2,1H3,(H,38,39);6-7,15-17,19,23,28H,2-5,8-14,18,20-21H2,1H3,(H,37,38);2-3,8,10,14,19H,4-7,9,11,13H2,1H3,(H,30,31,32)
• InChIKey: RRSVLNGKVXWVBM-UHFFFAOYSA-N
• XLogP: 31.21
• TPSA: 230.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 37
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2340.94
LogP ≤ 5	31.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclopentylethoxymethyl)-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;1-[[5-(3-cyclopentylpropoxy)-2H-pyrrol-3-yl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;3-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile?

The IUPAC name of 5-(2-cyclopentylethoxymethyl)-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;1-[[5-(3-cyclopentylpropoxy)-2H-pyrrol-3-yl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;3-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile (CID 160710048) is 5-(2-cyclopentylethoxymethyl)-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;1-[[5-(3-cyclopentylpropoxy)-2H-pyrrol-3-yl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;3-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile.

What is the SMILES notation for 5-(2-cyclopentylethoxymethyl)-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;1-[[5-(3-cyclopentylpropoxy)-2H-pyrrol-3-yl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;3-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile?

The canonical SMILES for 5-(2-cyclopentylethoxymethyl)-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;1-[[5-(3-cyclopentylpropoxy)-2H-pyrrol-3-yl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;3-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile is CC1=C(C#N)Cc2ccc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)cc21.CC1=Cc2cc(CN3CCC(Nc4c(COCCC5CCCC5)cnc5sc(CC(F)(F)F)cc45)CC3)ccc2C1.CC1=Cc2cc(CN3CCC(Nc4c(COCCCC5CCCC5)cnc5sc(CC(F)(F)F)cc45)CC3)ccc2C1.N#Cc1cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc2n1CC1=CC(OCCCC2CCCC2)=NC1.

What is the InChIKey of 5-(2-cyclopentylethoxymethyl)-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;1-[[5-(3-cyclopentylpropoxy)-2H-pyrrol-3-yl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;3-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile?

The InChIKey is RRSVLNGKVXWVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40F3N7OS.C34H42F3N3OS.C33H40F3N3OS.C25H24F3N5S/c37-36(38,39)18-30-17-31-34(42-23-43-35(31)48-30)44-28-9-11-45(12-10-28)21-25-7-8-32-27(14-25)16-29(19-40)46(32)22-26-15-33(41-20-26)47-13-3-6-24-4-1-2-5-24;1-23-15-26-9-8-25(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;1-22-14-25-7-6-24(16-26(25)15-22)20-39-11-8-28(9-12-39)38-31-27(21-40-13-10-23-4-2-3-5-23)19-37-32-30(31)17-29(41-32)18-33(34,35)36;1-15-18(12-29)9-17-3-2-16(8-21(15)17)13-33-6-4-19(5-7-33)32-23-22-10-20(11-25(26,27)28)34-24(22)31-14-30-23/h7-8,14-17,23-24,28H,1-6,9-13,18,20-22H2,(H,42,43,44);8-9,16-18,20,24,29H,2-7,10-15,19,21-22H2,1H3,(H,38,39);6-7,15-17,19,23,28H,2-5,8-14,18,20-21H2,1H3,(H,37,38);2-3,8,10,14,19H,4-7,9,11,13H2,1H3,(H,30,31,32).

What are the key properties of 5-(2-cyclopentylethoxymethyl)-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;1-[[5-(3-cyclopentylpropoxy)-2H-pyrrol-3-yl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;3-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile?

5-(2-cyclopentylethoxymethyl)-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;1-[[5-(3-cyclopentylpropoxy)-2H-pyrrol-3-yl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;3-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile has a molecular weight of 2340.94 g/mol, XLogP of 31.21, 37 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-cyclopentylethoxymethyl)-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;1-[[5-(3-cyclopentylpropoxy)-2H-pyrrol-3-yl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;3-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile is sourced from PubChem (CID 160710048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).