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

C33H38F3N7O3S2 — CID 130376032

About 1-[2-(1-ethenylsulfonylpiperidin-4-yl)ethyl]-6-methoxy-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]-6-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (PubChem CID 130376032) has the molecular formula C33H38F3N7O3S2 and a molecular weight of 701.84 g/mol. Its IUPAC name is 1-[2-(1-ethenylsulfonylpiperidin-4-yl)ethyl]-6-methoxy-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]-6-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• PubChem CID: 130376032
• Molecular Formula: C33H38F3N7O3S2
• Molecular Weight: 701.84 g/mol
• Exact Mass: 701.24
• IUPAC Name: 1-[2-(1-ethenylsulfonylpiperidin-4-yl)ethyl]-6-methoxy-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)c(OC)cc32)CC1
• InChI: InChI=1S/C33H38F3N7O3S2/c1-3-48(44,45)42-11-4-22(5-12-42)6-13-43-26(19-37)15-23-14-24(30(46-2)17-29(23)43)20-41-9-7-25(8-10-41)40-31-28-16-27(18-33(34,35)36)47-32(28)39-21-38-31/h3,14-17,21-22,25H,1,4-13,18,20H2,2H3,(H,38,39,40)
• InChIKey: YDACYPXIAJAGOT-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 116.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.84
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-ethenylsulfonylpiperidin-4-yl)ethyl]-6-methoxy-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]-6-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (CID 130376032) is 1-[2-(1-ethenylsulfonylpiperidin-4-yl)ethyl]-6-methoxy-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]-6-methoxy-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]-6-methoxy-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)c(OC)cc32)CC1.

What is the InChIKey of 1-[2-(1-ethenylsulfonylpiperidin-4-yl)ethyl]-6-methoxy-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 YDACYPXIAJAGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F3N7O3S2/c1-3-48(44,45)42-11-4-22(5-12-42)6-13-43-26(19-37)15-23-14-24(30(46-2)17-29(23)43)20-41-9-7-25(8-10-41)40-31-28-16-27(18-33(34,35)36)47-32(28)39-21-38-31/h3,14-17,21-22,25H,1,4-13,18,20H2,2H3,(H,38,39,40).

What are the key properties of 1-[2-(1-ethenylsulfonylpiperidin-4-yl)ethyl]-6-methoxy-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]-6-methoxy-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 701.84 g/mol, XLogP of 6.28, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1-ethenylsulfonylpiperidin-4-yl)ethyl]-6-methoxy-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 130376032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).