1-(2-cyclohexyl-2-hydroxyethyl)-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-hydroxy-2-(1-prop-2-enoylpiperidin-4-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;propanoic acid

C69H81F6N13O5S2 — CID 158223794

About 1-(2-cyclohexyl-2-hydroxyethyl)-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-hydroxy-2-(1-prop-2-enoylpiperidin-4-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;propanoic acid

1-(2-cyclohexyl-2-hydroxyethyl)-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-hydroxy-2-(1-prop-2-enoylpiperidin-4-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;propanoic acid (PubChem CID 158223794) has the molecular formula C69H81F6N13O5S2 and a molecular weight of 1350.61 g/mol. Its IUPAC name is 1-(2-cyclohexyl-2-hydroxyethyl)-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-hydroxy-2-(1-prop-2-enoylpiperidin-4-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;propanoic acid.

Molecular Properties

• Compound Name: 1-(2-cyclohexyl-2-hydroxyethyl)-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-hydroxy-2-(1-prop-2-enoylpiperidin-4-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;propanoic acid
• PubChem CID: 158223794
• Molecular Formula: C69H81F6N13O5S2
• Molecular Weight: 1350.61 g/mol
• Exact Mass: 1349.58
• IUPAC Name: 1-(2-cyclohexyl-2-hydroxyethyl)-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-hydroxy-2-(1-prop-2-enoylpiperidin-4-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;propanoic acid
• SMILES: C=CC(=O)N1CCC(C(O)Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)CC1.CCC(=O)O.Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC(O)C1CCCCC1
• InChI: InChI=1S/C34H38F3N7O2S.C32H37F3N6OS.C3H6O2/c1-3-31(46)43-12-6-22(7-13-43)30(45)19-44-25(17-38)14-27-21(2)23(4-5-29(27)44)18-42-10-8-24(9-11-42)41-32-28-15-26(16-34(35,36)37)47-33(28)40-20-39-32;1-20-22(7-8-28-26(20)13-24(16-36)41(28)18-29(42)21-5-3-2-4-6-21)17-40-11-9-23(10-12-40)39-30-27-14-25(15-32(33,34)35)43-31(27)38-19-37-30;1-2-3(4)5/h3-5,14-15,20,22,24,30,45H,1,6-13,16,18-19H2,2H3,(H,39,40,41);7-8,13-14,19,21,23,29,42H,2-6,9-12,15,17-18H2,1H3,(H,37,38,39);2H2,1H3,(H,4,5)
• InChIKey: GDOFOFANWJBEKW-UHFFFAOYSA-N
• XLogP: 13.22
• TPSA: 237.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1350.61
LogP ≤ 5	13.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohexyl-2-hydroxyethyl)-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-hydroxy-2-(1-prop-2-enoylpiperidin-4-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;propanoic acid?

The IUPAC name of 1-(2-cyclohexyl-2-hydroxyethyl)-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-hydroxy-2-(1-prop-2-enoylpiperidin-4-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;propanoic acid (CID 158223794) is 1-(2-cyclohexyl-2-hydroxyethyl)-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-hydroxy-2-(1-prop-2-enoylpiperidin-4-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;propanoic acid.

What is the SMILES notation for 1-(2-cyclohexyl-2-hydroxyethyl)-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-hydroxy-2-(1-prop-2-enoylpiperidin-4-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;propanoic acid?

The canonical SMILES for 1-(2-cyclohexyl-2-hydroxyethyl)-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-hydroxy-2-(1-prop-2-enoylpiperidin-4-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;propanoic acid is C=CC(=O)N1CCC(C(O)Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)CC1.CCC(=O)O.Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC(O)C1CCCCC1.

What is the InChIKey of 1-(2-cyclohexyl-2-hydroxyethyl)-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-hydroxy-2-(1-prop-2-enoylpiperidin-4-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;propanoic acid?

The InChIKey is GDOFOFANWJBEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F3N7O2S.C32H37F3N6OS.C3H6O2/c1-3-31(46)43-12-6-22(7-13-43)30(45)19-44-25(17-38)14-27-21(2)23(4-5-29(27)44)18-42-10-8-24(9-11-42)41-32-28-15-26(16-34(35,36)37)47-33(28)40-20-39-32;1-20-22(7-8-28-26(20)13-24(16-36)41(28)18-29(42)21-5-3-2-4-6-21)17-40-11-9-23(10-12-40)39-30-27-14-25(15-32(33,34)35)43-31(27)38-19-37-30;1-2-3(4)5/h3-5,14-15,20,22,24,30,45H,1,6-13,16,18-19H2,2H3,(H,39,40,41);7-8,13-14,19,21,23,29,42H,2-6,9-12,15,17-18H2,1H3,(H,37,38,39);2H2,1H3,(H,4,5).

What are the key properties of 1-(2-cyclohexyl-2-hydroxyethyl)-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-hydroxy-2-(1-prop-2-enoylpiperidin-4-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;propanoic acid?

1-(2-cyclohexyl-2-hydroxyethyl)-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-hydroxy-2-(1-prop-2-enoylpiperidin-4-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;propanoic acid has a molecular weight of 1350.61 g/mol, XLogP of 13.22, 18 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-cyclohexyl-2-hydroxyethyl)-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-hydroxy-2-(1-prop-2-enoylpiperidin-4-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;propanoic acid is sourced from PubChem (CID 158223794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).