1-[2-(6-azaspiro[3.5]nonan-6-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

C34H40F3N7S — CID 161187814

About 1-[2-(6-azaspiro[3.5]nonan-6-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

1-[2-(6-azaspiro[3.5]nonan-6-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 (PubChem CID 161187814) has the molecular formula C34H40F3N7S and a molecular weight of 635.80 g/mol. Its IUPAC name is 1-[2-(6-azaspiro[3.5]nonan-6-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.

Molecular Properties

• Compound Name: 1-[2-(6-azaspiro[3.5]nonan-6-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
• PubChem CID: 161187814
• Molecular Formula: C34H40F3N7S
• Molecular Weight: 635.80 g/mol
• Exact Mass: 635.30
• IUPAC Name: 1-[2-(6-azaspiro[3.5]nonan-6-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
• SMILES: Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCN1CCCC2(CCC2)C1
• InChI: InChI=1S/C34H40F3N7S/c1-23-24(4-5-30-28(23)16-26(19-38)44(30)15-14-43-11-3-10-33(21-43)8-2-9-33)20-42-12-6-25(7-13-42)41-31-29-17-27(18-34(35,36)37)45-32(29)40-22-39-31/h4-5,16-17,22,25H,2-3,6-15,18,20-21H2,1H3,(H,39,40,41)
• InChIKey: NWISAJSCFGRJAT-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 73.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.80
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-azaspiro[3.5]nonan-6-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?

The IUPAC name of 1-[2-(6-azaspiro[3.5]nonan-6-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 (CID 161187814) is 1-[2-(6-azaspiro[3.5]nonan-6-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.

What is the SMILES notation for 1-[2-(6-azaspiro[3.5]nonan-6-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?

The canonical SMILES for 1-[2-(6-azaspiro[3.5]nonan-6-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 is Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCN1CCCC2(CCC2)C1.

What is the InChIKey of 1-[2-(6-azaspiro[3.5]nonan-6-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?

The InChIKey is NWISAJSCFGRJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F3N7S/c1-23-24(4-5-30-28(23)16-26(19-38)44(30)15-14-43-11-3-10-33(21-43)8-2-9-33)20-42-12-6-25(7-13-42)41-31-29-17-27(18-34(35,36)37)45-32(29)40-22-39-31/h4-5,16-17,22,25H,2-3,6-15,18,20-21H2,1H3,(H,39,40,41).

What are the key properties of 1-[2-(6-azaspiro[3.5]nonan-6-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?

1-[2-(6-azaspiro[3.5]nonan-6-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 has a molecular weight of 635.80 g/mol, XLogP of 7.27, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(6-azaspiro[3.5]nonan-6-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 is sourced from PubChem (CID 161187814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).