4-(2,7-diazaspiro[4.4]nonan-2-yl)-2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;5-formyl-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)propyl]indole-2-carbonitrile;4-methyl-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)propyl]-5-[[2-[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indole-2-carbonitrile

C72H88F6N14O5S4 — CID 159231732

About 4-(2,7-diazaspiro[4.4]nonan-2-yl)-2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;5-formyl-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)propyl]indole-2-carbonitrile;4-methyl-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)propyl]-5-[[2-[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indole-2-carbonitrile

4-(2,7-diazaspiro[4.4]nonan-2-yl)-2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;5-formyl-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)propyl]indole-2-carbonitrile;4-methyl-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)propyl]-5-[[2-[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indole-2-carbonitrile (PubChem CID 159231732) has the molecular formula C72H88F6N14O5S4 and a molecular weight of 1471.84 g/mol. Its IUPAC name is 4-(2,7-diazaspiro[4.4]nonan-2-yl)-2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;5-formyl-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)propyl]indole-2-carbonitrile;4-methyl-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)propyl]-5-[[2-[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indole-2-carbonitrile.

Molecular Properties

• Compound Name: 4-(2,7-diazaspiro[4.4]nonan-2-yl)-2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;5-formyl-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)propyl]indole-2-carbonitrile;4-methyl-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)propyl]-5-[[2-[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indole-2-carbonitrile
• PubChem CID: 159231732
• Molecular Formula: C72H88F6N14O5S4
• Molecular Weight: 1471.84 g/mol
• Exact Mass: 1470.58
• IUPAC Name: 4-(2,7-diazaspiro[4.4]nonan-2-yl)-2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;5-formyl-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)propyl]indole-2-carbonitrile;4-methyl-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)propyl]-5-[[2-[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indole-2-carbonitrile
• SMILES: Cc1c(C=O)ccc2c1cc(C#N)n2C[C@H](C)N1CCC(S(C)(=O)=O)CC1.Cc1nc(N2CCC3(CCN(Cc4ccc5c(cc(C#N)n5C[C@H](C)N5CCC(S(C)(=O)=O)CC5)c4C)C3)C2)c2cc(CC(F)(F)F)sc2n1.Cc1nc(N2CCC3(CCNC3)C2)c2cc(CC(F)(F)F)sc2n1
• InChI: InChI=1S/C36H44F3N7O2S2.C20H25N3O3S.C16H19F3N4S/c1-23(44-11-7-29(8-12-44)50(4,47)48)19-46-27(18-40)15-30-24(2)26(5-6-32(30)46)20-43-13-9-35(21-43)10-14-45(22-35)33-31-16-28(17-36(37,38)39)49-34(31)42-25(3)41-33;1-14(22-8-6-18(7-9-22)27(3,25)26)12-23-17(11-21)10-19-15(2)16(13-24)4-5-20(19)23;1-10-21-13(23-5-3-15(9-23)2-4-20-8-15)12-6-11(7-16(17,18)19)24-14(12)22-10/h5-6,15-16,23,29H,7-14,17,19-22H2,1-4H3;4-5,10,13-14,18H,6-9,12H2,1-3H3;6,20H,2-5,7-9H2,1H3/t23-,35?;14-;/m00./s1
• InChIKey: KSZKWCVPUOYGMY-SNIREFSISA-N
• XLogP: 12.06
• TPSA: 222.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1471.84
LogP ≤ 5	12.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2,7-diazaspiro[4.4]nonan-2-yl)-2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;5-formyl-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)propyl]indole-2-carbonitrile;4-methyl-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)propyl]-5-[[2-[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indole-2-carbonitrile?

The IUPAC name of 4-(2,7-diazaspiro[4.4]nonan-2-yl)-2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;5-formyl-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)propyl]indole-2-carbonitrile;4-methyl-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)propyl]-5-[[2-[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indole-2-carbonitrile (CID 159231732) is 4-(2,7-diazaspiro[4.4]nonan-2-yl)-2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;5-formyl-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)propyl]indole-2-carbonitrile;4-methyl-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)propyl]-5-[[2-[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indole-2-carbonitrile.

What is the SMILES notation for 4-(2,7-diazaspiro[4.4]nonan-2-yl)-2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;5-formyl-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)propyl]indole-2-carbonitrile;4-methyl-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)propyl]-5-[[2-[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indole-2-carbonitrile?

The canonical SMILES for 4-(2,7-diazaspiro[4.4]nonan-2-yl)-2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;5-formyl-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)propyl]indole-2-carbonitrile;4-methyl-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)propyl]-5-[[2-[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indole-2-carbonitrile is Cc1c(C=O)ccc2c1cc(C#N)n2C[C@H](C)N1CCC(S(C)(=O)=O)CC1.Cc1nc(N2CCC3(CCN(Cc4ccc5c(cc(C#N)n5C[C@H](C)N5CCC(S(C)(=O)=O)CC5)c4C)C3)C2)c2cc(CC(F)(F)F)sc2n1.Cc1nc(N2CCC3(CCNC3)C2)c2cc(CC(F)(F)F)sc2n1.

What is the InChIKey of 4-(2,7-diazaspiro[4.4]nonan-2-yl)-2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;5-formyl-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)propyl]indole-2-carbonitrile;4-methyl-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)propyl]-5-[[2-[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indole-2-carbonitrile?

The InChIKey is KSZKWCVPUOYGMY-SNIREFSISA-N. The full InChI is InChI=1S/C36H44F3N7O2S2.C20H25N3O3S.C16H19F3N4S/c1-23(44-11-7-29(8-12-44)50(4,47)48)19-46-27(18-40)15-30-24(2)26(5-6-32(30)46)20-43-13-9-35(21-43)10-14-45(22-35)33-31-16-28(17-36(37,38)39)49-34(31)42-25(3)41-33;1-14(22-8-6-18(7-9-22)27(3,25)26)12-23-17(11-21)10-19-15(2)16(13-24)4-5-20(19)23;1-10-21-13(23-5-3-15(9-23)2-4-20-8-15)12-6-11(7-16(17,18)19)24-14(12)22-10/h5-6,15-16,23,29H,7-14,17,19-22H2,1-4H3;4-5,10,13-14,18H,6-9,12H2,1-3H3;6,20H,2-5,7-9H2,1H3/t23-,35?;14-;/m00./s1.

What are the key properties of 4-(2,7-diazaspiro[4.4]nonan-2-yl)-2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;5-formyl-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)propyl]indole-2-carbonitrile;4-methyl-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)propyl]-5-[[2-[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indole-2-carbonitrile?

4-(2,7-diazaspiro[4.4]nonan-2-yl)-2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;5-formyl-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)propyl]indole-2-carbonitrile;4-methyl-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)propyl]-5-[[2-[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indole-2-carbonitrile has a molecular weight of 1471.84 g/mol, XLogP of 12.06, 15 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,7-diazaspiro[4.4]nonan-2-yl)-2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;5-formyl-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)propyl]indole-2-carbonitrile;4-methyl-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)propyl]-5-[[2-[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indole-2-carbonitrile is sourced from PubChem (CID 159231732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).