N-[1-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperidin-4-yl]ethenesulfonamide

C33H39F3N8O2S2 — CID 130376179

About N-[1-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperidin-4-yl]ethenesulfonamide

N-[1-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperidin-4-yl]ethenesulfonamide (PubChem CID 130376179) has the molecular formula C33H39F3N8O2S2 and a molecular weight of 700.86 g/mol. Its IUPAC name is N-[1-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperidin-4-yl]ethenesulfonamide.

Molecular Properties

• Compound Name: N-[1-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperidin-4-yl]ethenesulfonamide
• PubChem CID: 130376179
• Molecular Formula: C33H39F3N8O2S2
• Molecular Weight: 700.86 g/mol
• Exact Mass: 700.26
• IUPAC Name: N-[1-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperidin-4-yl]ethenesulfonamide
• SMILES: C=CS(=O)(=O)NC1CCN(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)CC1
• InChI: InChI=1S/C33H39F3N8O2S2/c1-3-48(45,46)41-25-8-10-42(11-9-25)14-15-44-26(19-37)16-28-22(2)23(4-5-30(28)44)20-43-12-6-24(7-13-43)40-31-29-17-27(18-33(34,35)36)47-32(29)39-21-38-31/h3-5,16-17,21,24-25,41H,1,6-15,18,20H2,2H3,(H,38,39,40)
• InChIKey: YESQTYFUGOAFSO-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 119.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.86
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperidin-4-yl]ethenesulfonamide?

The IUPAC name of N-[1-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperidin-4-yl]ethenesulfonamide (CID 130376179) is N-[1-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperidin-4-yl]ethenesulfonamide.

What is the SMILES notation for N-[1-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperidin-4-yl]ethenesulfonamide?

The canonical SMILES for N-[1-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperidin-4-yl]ethenesulfonamide is C=CS(=O)(=O)NC1CCN(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)CC1.

What is the InChIKey of N-[1-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperidin-4-yl]ethenesulfonamide?

The InChIKey is YESQTYFUGOAFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F3N8O2S2/c1-3-48(45,46)41-25-8-10-42(11-9-25)14-15-44-26(19-37)16-28-22(2)23(4-5-30(28)44)20-43-12-6-24(7-13-43)40-31-29-17-27(18-33(34,35)36)47-32(29)39-21-38-31/h3-5,16-17,21,24-25,41H,1,6-15,18,20H2,2H3,(H,38,39,40).

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

N-[1-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperidin-4-yl]ethenesulfonamide has a molecular weight of 700.86 g/mol, XLogP of 5.53, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperidin-4-yl]ethenesulfonamide is sourced from PubChem (CID 130376179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).