4-[(2S)-1-[2-cyano-5-[[7-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3-oxo-2,7-diazaspiro[4.4]nonan-2-yl]methyl]-4-methylindol-1-yl]propan-2-yl]-N-methylpiperazine-1-sulfonamide

C36H44F3N9O3S2 — CID 146786731

About 4-[(2S)-1-[2-cyano-5-[[7-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3-oxo-2,7-diazaspiro[4.4]nonan-2-yl]methyl]-4-methylindol-1-yl]propan-2-yl]-N-methylpiperazine-1-sulfonamide

4-[(2S)-1-[2-cyano-5-[[7-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3-oxo-2,7-diazaspiro[4.4]nonan-2-yl]methyl]-4-methylindol-1-yl]propan-2-yl]-N-methylpiperazine-1-sulfonamide (PubChem CID 146786731) has the molecular formula C36H44F3N9O3S2 and a molecular weight of 771.94 g/mol. Its IUPAC name is 4-[(2S)-1-[2-cyano-5-[[7-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3-oxo-2,7-diazaspiro[4.4]nonan-2-yl]methyl]-4-methylindol-1-yl]propan-2-yl]-N-methylpiperazine-1-sulfonamide.

Molecular Properties

• Compound Name: 4-[(2S)-1-[2-cyano-5-[[7-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3-oxo-2,7-diazaspiro[4.4]nonan-2-yl]methyl]-4-methylindol-1-yl]propan-2-yl]-N-methylpiperazine-1-sulfonamide
• PubChem CID: 146786731
• Molecular Formula: C36H44F3N9O3S2
• Molecular Weight: 771.94 g/mol
• Exact Mass: 771.30
• IUPAC Name: 4-[(2S)-1-[2-cyano-5-[[7-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3-oxo-2,7-diazaspiro[4.4]nonan-2-yl]methyl]-4-methylindol-1-yl]propan-2-yl]-N-methylpiperazine-1-sulfonamide
• SMILES: CCc1nc(N2CCC3(CC(=O)N(Cc4ccc5c(cc(C#N)n5C[C@H](C)N5CCN(S(=O)(=O)NC)CC5)c4C)C3)C2)c2cc(CC(F)(F)F)sc2n1
• InChI: InChI=1S/C36H44F3N9O3S2/c1-5-31-42-33(29-15-27(16-36(37,38)39)52-34(29)43-31)45-9-8-35(21-45)17-32(49)46(22-35)20-25-6-7-30-28(24(25)3)14-26(18-40)48(30)19-23(2)44-10-12-47(13-11-44)53(50,51)41-4/h6-7,14-15,23,41H,5,8-13,16-17,19-22H2,1-4H3/t23-,35?/m0/s1
• InChIKey: RVACUWHLMSVQGI-MYJVBWMHSA-N
• XLogP: 4.59
• TPSA: 130.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	771.94
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-[2-cyano-5-[[7-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3-oxo-2,7-diazaspiro[4.4]nonan-2-yl]methyl]-4-methylindol-1-yl]propan-2-yl]-N-methylpiperazine-1-sulfonamide?

The IUPAC name of 4-[(2S)-1-[2-cyano-5-[[7-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3-oxo-2,7-diazaspiro[4.4]nonan-2-yl]methyl]-4-methylindol-1-yl]propan-2-yl]-N-methylpiperazine-1-sulfonamide (CID 146786731) is 4-[(2S)-1-[2-cyano-5-[[7-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3-oxo-2,7-diazaspiro[4.4]nonan-2-yl]methyl]-4-methylindol-1-yl]propan-2-yl]-N-methylpiperazine-1-sulfonamide.

What is the SMILES notation for 4-[(2S)-1-[2-cyano-5-[[7-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3-oxo-2,7-diazaspiro[4.4]nonan-2-yl]methyl]-4-methylindol-1-yl]propan-2-yl]-N-methylpiperazine-1-sulfonamide?

The canonical SMILES for 4-[(2S)-1-[2-cyano-5-[[7-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3-oxo-2,7-diazaspiro[4.4]nonan-2-yl]methyl]-4-methylindol-1-yl]propan-2-yl]-N-methylpiperazine-1-sulfonamide is CCc1nc(N2CCC3(CC(=O)N(Cc4ccc5c(cc(C#N)n5C[C@H](C)N5CCN(S(=O)(=O)NC)CC5)c4C)C3)C2)c2cc(CC(F)(F)F)sc2n1.

What is the InChIKey of 4-[(2S)-1-[2-cyano-5-[[7-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3-oxo-2,7-diazaspiro[4.4]nonan-2-yl]methyl]-4-methylindol-1-yl]propan-2-yl]-N-methylpiperazine-1-sulfonamide?

The InChIKey is RVACUWHLMSVQGI-MYJVBWMHSA-N. The full InChI is InChI=1S/C36H44F3N9O3S2/c1-5-31-42-33(29-15-27(16-36(37,38)39)52-34(29)43-31)45-9-8-35(21-45)17-32(49)46(22-35)20-25-6-7-30-28(24(25)3)14-26(18-40)48(30)19-23(2)44-10-12-47(13-11-44)53(50,51)41-4/h6-7,14-15,23,41H,5,8-13,16-17,19-22H2,1-4H3/t23-,35?/m0/s1.

What are the key properties of 4-[(2S)-1-[2-cyano-5-[[7-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3-oxo-2,7-diazaspiro[4.4]nonan-2-yl]methyl]-4-methylindol-1-yl]propan-2-yl]-N-methylpiperazine-1-sulfonamide?

4-[(2S)-1-[2-cyano-5-[[7-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3-oxo-2,7-diazaspiro[4.4]nonan-2-yl]methyl]-4-methylindol-1-yl]propan-2-yl]-N-methylpiperazine-1-sulfonamide has a molecular weight of 771.94 g/mol, XLogP of 4.59, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-1-[2-cyano-5-[[7-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3-oxo-2,7-diazaspiro[4.4]nonan-2-yl]methyl]-4-methylindol-1-yl]propan-2-yl]-N-methylpiperazine-1-sulfonamide is sourced from PubChem (CID 146786731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).