4-methyl-1-[[4-(2-oxobutyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

C37H43F3N6OS — CID 157223615

About 4-methyl-1-[[4-(2-oxobutyl)-1-bicyclo[2.2.2]octanyl]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-[[4-(2-oxobutyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (PubChem CID 157223615) has the molecular formula C37H43F3N6OS and a molecular weight of 676.85 g/mol. Its IUPAC name is 4-methyl-1-[[4-(2-oxobutyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile.

Molecular Properties

• Compound Name: 4-methyl-1-[[4-(2-oxobutyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• PubChem CID: 157223615
• Molecular Formula: C37H43F3N6OS
• Molecular Weight: 676.85 g/mol
• Exact Mass: 676.32
• IUPAC Name: 4-methyl-1-[[4-(2-oxobutyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• SMILES: CCC(=O)CC12CCC(Cn3c(C#N)cc4c(C)c(CN5CCC(Nc6ncnc7sc(CC(F)(F)F)cc67)CC5)ccc43)(CC1)CC2
• InChI: InChI=1S/C37H43F3N6OS/c1-3-28(47)18-35-8-11-36(12-9-35,13-10-35)22-46-27(20-41)16-30-24(2)25(4-5-32(30)46)21-45-14-6-26(7-15-45)44-33-31-17-29(19-37(38,39)40)48-34(31)43-23-42-33/h4-5,16-17,23,26H,3,6-15,18-19,21-22H2,1-2H3,(H,42,43,44)
• InChIKey: NJZRKYKRDJSTKI-UHFFFAOYSA-N
• XLogP: 8.72
• TPSA: 86.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.85
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[[4-(2-oxobutyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

The IUPAC name of 4-methyl-1-[[4-(2-oxobutyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (CID 157223615) is 4-methyl-1-[[4-(2-oxobutyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile.

What is the SMILES notation for 4-methyl-1-[[4-(2-oxobutyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

The canonical SMILES for 4-methyl-1-[[4-(2-oxobutyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is CCC(=O)CC12CCC(Cn3c(C#N)cc4c(C)c(CN5CCC(Nc6ncnc7sc(CC(F)(F)F)cc67)CC5)ccc43)(CC1)CC2.

What is the InChIKey of 4-methyl-1-[[4-(2-oxobutyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

The InChIKey is NJZRKYKRDJSTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43F3N6OS/c1-3-28(47)18-35-8-11-36(12-9-35,13-10-35)22-46-27(20-41)16-30-24(2)25(4-5-32(30)46)21-45-14-6-26(7-15-45)44-33-31-17-29(19-37(38,39)40)48-34(31)43-23-42-33/h4-5,16-17,23,26H,3,6-15,18-19,21-22H2,1-2H3,(H,42,43,44).

What are the key properties of 4-methyl-1-[[4-(2-oxobutyl)-1-bicyclo[2.2.2]octanyl]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-[[4-(2-oxobutyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile has a molecular weight of 676.85 g/mol, XLogP of 8.72, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-1-[[4-(2-oxobutyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is sourced from PubChem (CID 157223615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).