1-[2-hydroxy-2-(3-methylsulfonylphenyl)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

C33H33F3N6O3S2 — CID 130376149

About 1-[2-hydroxy-2-(3-methylsulfonylphenyl)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-hydroxy-2-(3-methylsulfonylphenyl)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 130376149) has the molecular formula C33H33F3N6O3S2 and a molecular weight of 682.79 g/mol. Its IUPAC name is 1-[2-hydroxy-2-(3-methylsulfonylphenyl)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-hydroxy-2-(3-methylsulfonylphenyl)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: 130376149
• Molecular Formula: C33H33F3N6O3S2
• Molecular Weight: 682.79 g/mol
• Exact Mass: 682.20
• IUPAC Name: 1-[2-hydroxy-2-(3-methylsulfonylphenyl)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)n2CC(O)c1cccc(S(C)(=O)=O)c1
• InChI: InChI=1S/C33H33F3N6O3S2/c1-20-22(6-7-29-27(20)13-24(16-37)42(29)18-30(43)21-4-3-5-26(12-21)47(2,44)45)17-41-10-8-23(9-11-41)40-31-28-14-25(15-33(34,35)36)46-32(28)39-19-38-31/h3-7,12-14,19,23,30,43H,8-11,15,17-18H2,1-2H3,(H,38,39,40)
• InChIKey: FHFBFUHALXBHRT-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 124.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.79
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-2-(3-methylsulfonylphenyl)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-hydroxy-2-(3-methylsulfonylphenyl)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 130376149) is 1-[2-hydroxy-2-(3-methylsulfonylphenyl)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-hydroxy-2-(3-methylsulfonylphenyl)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-hydroxy-2-(3-methylsulfonylphenyl)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)n2CC(O)c1cccc(S(C)(=O)=O)c1.

What is the InChIKey of 1-[2-hydroxy-2-(3-methylsulfonylphenyl)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 FHFBFUHALXBHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N6O3S2/c1-20-22(6-7-29-27(20)13-24(16-37)42(29)18-30(43)21-4-3-5-26(12-21)47(2,44)45)17-41-10-8-23(9-11-41)40-31-28-14-25(15-33(34,35)36)46-32(28)39-19-38-31/h3-7,12-14,19,23,30,43H,8-11,15,17-18H2,1-2H3,(H,38,39,40).

What are the key properties of 1-[2-hydroxy-2-(3-methylsulfonylphenyl)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-hydroxy-2-(3-methylsulfonylphenyl)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 682.79 g/mol, XLogP of 6.14, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-hydroxy-2-(3-methylsulfonylphenyl)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 130376149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).