1-[2-(1-ethenylsulfonylpiperidin-4-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

C32H36F3N7O2S2 — CID 130376034

About 1-[2-(1-ethenylsulfonylpiperidin-4-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

1-[2-(1-ethenylsulfonylpiperidin-4-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (PubChem CID 130376034) has the molecular formula C32H36F3N7O2S2 and a molecular weight of 671.82 g/mol. Its IUPAC name is 1-[2-(1-ethenylsulfonylpiperidin-4-yl)ethyl]-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-(1-ethenylsulfonylpiperidin-4-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• PubChem CID: 130376034
• Molecular Formula: C32H36F3N7O2S2
• Molecular Weight: 671.82 g/mol
• Exact Mass: 671.23
• IUPAC Name: 1-[2-(1-ethenylsulfonylpiperidin-4-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• SMILES: C=CS(=O)(=O)N1CCC(CCn2c(C#N)cc3cc(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)CC1
• InChI: InChI=1S/C32H36F3N7O2S2/c1-2-46(43,44)41-12-5-22(6-13-41)7-14-42-26(19-36)16-24-15-23(3-4-29(24)42)20-40-10-8-25(9-11-40)39-30-28-17-27(18-32(33,34)35)45-31(28)38-21-37-30/h2-4,15-17,21-22,25H,1,5-14,18,20H2,(H,37,38,39)
• InChIKey: KEOHEONGPNSUEY-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 107.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.82
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-ethenylsulfonylpiperidin-4-yl)ethyl]-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-(1-ethenylsulfonylpiperidin-4-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (CID 130376034) is 1-[2-(1-ethenylsulfonylpiperidin-4-yl)ethyl]-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-(1-ethenylsulfonylpiperidin-4-yl)ethyl]-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-(1-ethenylsulfonylpiperidin-4-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is C=CS(=O)(=O)N1CCC(CCn2c(C#N)cc3cc(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)CC1.

What is the InChIKey of 1-[2-(1-ethenylsulfonylpiperidin-4-yl)ethyl]-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 KEOHEONGPNSUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N7O2S2/c1-2-46(43,44)41-12-5-22(6-13-41)7-14-42-26(19-36)16-24-15-23(3-4-29(24)42)20-40-10-8-25(9-11-40)39-30-28-17-27(18-32(33,34)35)45-31(28)38-21-37-30/h2-4,15-17,21-22,25H,1,5-14,18,20H2,(H,37,38,39).

What are the key properties of 1-[2-(1-ethenylsulfonylpiperidin-4-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

1-[2-(1-ethenylsulfonylpiperidin-4-yl)ethyl]-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 671.82 g/mol, XLogP of 6.27, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1-ethenylsulfonylpiperidin-4-yl)ethyl]-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 130376034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).