1-[(2S)-1-[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide

C35H45F3N8O2S2 — CID 157331945

About 1-[(2S)-1-[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide

1-[(2S)-1-[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide (PubChem CID 157331945) has the molecular formula C35H45F3N8O2S2 and a molecular weight of 730.93 g/mol. Its IUPAC name is 1-[(2S)-1-[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide.

Molecular Properties

• Compound Name: 1-[(2S)-1-[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide
• PubChem CID: 157331945
• Molecular Formula: C35H45F3N8O2S2
• Molecular Weight: 730.93 g/mol
• Exact Mass: 730.31
• IUPAC Name: 1-[(2S)-1-[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide
• SMILES: CCc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4C[C@H](C)N4CCC(S(=O)(=O)NC)CC4)c3C)CC2)c2cc(CC(F)(F)F)sc2n1
• InChI: InChI=1S/C35H45F3N8O2S2/c1-5-32-42-33(30-17-27(18-35(36,37)38)49-34(30)43-32)41-25-8-12-44(13-9-25)21-24-6-7-31-29(23(24)3)16-26(19-39)46(31)20-22(2)45-14-10-28(11-15-45)50(47,48)40-4/h6-7,16-17,22,25,28,40H,5,8-15,18,20-21H2,1-4H3,(H,41,42,43)/t22-/m0/s1
• InChIKey: KKFFNKKVOSBDDP-QFIPXVFZSA-N
• XLogP: 5.97
• TPSA: 119.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.93
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-[(2S)-1-[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide (CID 157331945) is 1-[(2S)-1-[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide.

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

The canonical SMILES for 1-[(2S)-1-[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide is CCc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4C[C@H](C)N4CCC(S(=O)(=O)NC)CC4)c3C)CC2)c2cc(CC(F)(F)F)sc2n1.

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

The InChIKey is KKFFNKKVOSBDDP-QFIPXVFZSA-N. The full InChI is InChI=1S/C35H45F3N8O2S2/c1-5-32-42-33(30-17-27(18-35(36,37)38)49-34(30)43-32)41-25-8-12-44(13-9-25)21-24-6-7-31-29(23(24)3)16-26(19-39)46(31)20-22(2)45-14-10-28(11-15-45)50(47,48)40-4/h6-7,16-17,22,25,28,40H,5,8-15,18,20-21H2,1-4H3,(H,41,42,43)/t22-/m0/s1.

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

1-[(2S)-1-[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide has a molecular weight of 730.93 g/mol, XLogP of 5.97, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-1-[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide is sourced from PubChem (CID 157331945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).