1-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;4-methyl-1-[[3-(2-oxobutyl)-1-bicyclo[1.1.1]pentanyl]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

C67H75F6N13O3S2 — CID 159379866

About 1-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;4-methyl-1-[[3-(2-oxobutyl)-1-bicyclo[1.1.1]pentanyl]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-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;4-methyl-1-[[3-(2-oxobutyl)-1-bicyclo[1.1.1]pentanyl]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 159379866) has the molecular formula C67H75F6N13O3S2 and a molecular weight of 1288.55 g/mol. Its IUPAC name is 1-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;4-methyl-1-[[3-(2-oxobutyl)-1-bicyclo[1.1.1]pentanyl]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-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;4-methyl-1-[[3-(2-oxobutyl)-1-bicyclo[1.1.1]pentanyl]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: 159379866
• Molecular Formula: C67H75F6N13O3S2
• Molecular Weight: 1288.55 g/mol
• Exact Mass: 1287.55
• IUPAC Name: 1-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;4-methyl-1-[[3-(2-oxobutyl)-1-bicyclo[1.1.1]pentanyl]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: CCC(=O)CC12CC(Cn3c(C#N)cc4c(C)c(CN5CCC(Nc6ncnc7sc(CC(F)(F)F)cc67)CC5)ccc43)(C1)C2.CCC(=O)O.Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC12CC(N)(C1)C2
• InChI: InChI=1S/C34H37F3N6OS.C30H32F3N7S.C3H6O2/c1-3-25(44)12-32-16-33(17-32,18-32)19-43-24(14-38)10-27-21(2)22(4-5-29(27)43)15-42-8-6-23(7-9-42)41-30-28-11-26(13-34(35,36)37)45-31(28)40-20-39-30;1-18-19(2-3-25-23(18)8-21(11-34)40(25)16-28-13-29(35,14-28)15-28)12-39-6-4-20(5-7-39)38-26-24-9-22(10-30(31,32)33)41-27(24)37-17-36-26;1-2-3(4)5/h4-5,10-11,20,23H,3,6-9,12-13,15-19H2,1-2H3,(H,39,40,41);2-3,8-9,17,20H,4-7,10,12-16,35H2,1H3,(H,36,37,38);2H2,1H3,(H,4,5)
• InChIKey: LKTRXVUNTRPQHA-UHFFFAOYSA-N
• XLogP: 13.92
• TPSA: 219.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1288.55
LogP ≤ 5	13.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 1-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;4-methyl-1-[[3-(2-oxobutyl)-1-bicyclo[1.1.1]pentanyl]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-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;4-methyl-1-[[3-(2-oxobutyl)-1-bicyclo[1.1.1]pentanyl]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 159379866) is 1-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;4-methyl-1-[[3-(2-oxobutyl)-1-bicyclo[1.1.1]pentanyl]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-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;4-methyl-1-[[3-(2-oxobutyl)-1-bicyclo[1.1.1]pentanyl]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-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;4-methyl-1-[[3-(2-oxobutyl)-1-bicyclo[1.1.1]pentanyl]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 CCC(=O)CC12CC(Cn3c(C#N)cc4c(C)c(CN5CCC(Nc6ncnc7sc(CC(F)(F)F)cc67)CC5)ccc43)(C1)C2.CCC(=O)O.Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC12CC(N)(C1)C2.

What is the InChIKey of 1-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;4-methyl-1-[[3-(2-oxobutyl)-1-bicyclo[1.1.1]pentanyl]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 LKTRXVUNTRPQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F3N6OS.C30H32F3N7S.C3H6O2/c1-3-25(44)12-32-16-33(17-32,18-32)19-43-24(14-38)10-27-21(2)22(4-5-29(27)43)15-42-8-6-23(7-9-42)41-30-28-11-26(13-34(35,36)37)45-31(28)40-20-39-30;1-18-19(2-3-25-23(18)8-21(11-34)40(25)16-28-13-29(35,14-28)15-28)12-39-6-4-20(5-7-39)38-26-24-9-22(10-30(31,32)33)41-27(24)37-17-36-26;1-2-3(4)5/h4-5,10-11,20,23H,3,6-9,12-13,15-19H2,1-2H3,(H,39,40,41);2-3,8-9,17,20H,4-7,10,12-16,35H2,1H3,(H,36,37,38);2H2,1H3,(H,4,5).

What are the key properties of 1-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;4-methyl-1-[[3-(2-oxobutyl)-1-bicyclo[1.1.1]pentanyl]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-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;4-methyl-1-[[3-(2-oxobutyl)-1-bicyclo[1.1.1]pentanyl]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 1288.55 g/mol, XLogP of 13.92, 18 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;4-methyl-1-[[3-(2-oxobutyl)-1-bicyclo[1.1.1]pentanyl]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 159379866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).