4-[7-(3H-inden-5-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[2-[(2-isocyano-4-methyl-1H-indol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1H-indole-2-carbonitrile

C78H77F9N16S3 — CID 164962476

About 4-[7-(3H-inden-5-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[2-[(2-isocyano-4-methyl-1H-indol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1H-indole-2-carbonitrile

4-[7-(3H-inden-5-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[2-[(2-isocyano-4-methyl-1H-indol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1H-indole-2-carbonitrile (PubChem CID 164962476) has the molecular formula C78H77F9N16S3 and a molecular weight of 1505.77 g/mol. Its IUPAC name is 4-[7-(3H-inden-5-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[2-[(2-isocyano-4-methyl-1H-indol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1H-indole-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[7-(3H-inden-5-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[2-[(2-isocyano-4-methyl-1H-indol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1H-indole-2-carbonitrile
• PubChem CID: 164962476
• Molecular Formula: C78H77F9N16S3
• Molecular Weight: 1505.77 g/mol
• Exact Mass: 1504.55
• IUPAC Name: 4-[7-(3H-inden-5-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[2-[(2-isocyano-4-methyl-1H-indol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1H-indole-2-carbonitrile
• SMILES: Cc1c(CN2CCC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)ccc2[nH]c(C#N)cc12.FC(F)(F)Cc1cc2c(N3CCC4(CCN(Cc5ccc6c(c5)CC=C6)C4)C3)ncnc2s1.[C-]#[N+]c1cc2c(C)c(CN3CCC4(CCN(c5ncnc6sc(CC(F)(F)F)cc56)CC4)C3)ccc2[nH]1
• InChI: InChI=1S/C27H27F3N6S.C26H25F3N6S.C25H25F3N4S/c1-17-18(3-4-22-20(17)12-23(31-2)34-22)14-35-8-5-26(15-35)6-9-36(10-7-26)24-21-11-19(13-27(28,29)30)37-25(21)33-16-32-24;1-16-17(2-3-22-20(16)8-18(11-30)33-22)12-34-6-4-25(13-34)5-7-35(14-25)23-21-9-19(10-26(27,28)29)36-24(21)32-15-31-23;26-25(27,28)12-20-11-21-22(29-16-30-23(21)33-20)32-9-7-24(15-32)6-8-31(14-24)13-17-4-5-18-2-1-3-19(18)10-17/h3-4,11-12,16,34H,5-10,13-15H2,1H3;2-3,8-9,15,33H,4-7,10,12-14H2,1H3;1-2,4-5,10-11,16H,3,6-9,12-15H2
• InChIKey: CAKRSXXKYDMEGX-UHFFFAOYSA-N
• XLogP: 17.66
• TPSA: 156.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1505.77
LogP ≤ 5	17.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[7-(3H-inden-5-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[2-[(2-isocyano-4-methyl-1H-indol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1H-indole-2-carbonitrile?

The IUPAC name of 4-[7-(3H-inden-5-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[2-[(2-isocyano-4-methyl-1H-indol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1H-indole-2-carbonitrile (CID 164962476) is 4-[7-(3H-inden-5-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[2-[(2-isocyano-4-methyl-1H-indol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1H-indole-2-carbonitrile.

What is the SMILES notation for 4-[7-(3H-inden-5-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[2-[(2-isocyano-4-methyl-1H-indol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1H-indole-2-carbonitrile?

The canonical SMILES for 4-[7-(3H-inden-5-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[2-[(2-isocyano-4-methyl-1H-indol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1H-indole-2-carbonitrile is Cc1c(CN2CCC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)ccc2[nH]c(C#N)cc12.FC(F)(F)Cc1cc2c(N3CCC4(CCN(Cc5ccc6c(c5)CC=C6)C4)C3)ncnc2s1.[C-]#[N+]c1cc2c(C)c(CN3CCC4(CCN(c5ncnc6sc(CC(F)(F)F)cc56)CC4)C3)ccc2[nH]1.

What is the InChIKey of 4-[7-(3H-inden-5-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[2-[(2-isocyano-4-methyl-1H-indol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1H-indole-2-carbonitrile?

The InChIKey is CAKRSXXKYDMEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6S.C26H25F3N6S.C25H25F3N4S/c1-17-18(3-4-22-20(17)12-23(31-2)34-22)14-35-8-5-26(15-35)6-9-36(10-7-26)24-21-11-19(13-27(28,29)30)37-25(21)33-16-32-24;1-16-17(2-3-22-20(16)8-18(11-30)33-22)12-34-6-4-25(13-34)5-7-35(14-25)23-21-9-19(10-26(27,28)29)36-24(21)32-15-31-23;26-25(27,28)12-20-11-21-22(29-16-30-23(21)33-20)32-9-7-24(15-32)6-8-31(14-24)13-17-4-5-18-2-1-3-19(18)10-17/h3-4,11-12,16,34H,5-10,13-15H2,1H3;2-3,8-9,15,33H,4-7,10,12-14H2,1H3;1-2,4-5,10-11,16H,3,6-9,12-15H2.

What are the key properties of 4-[7-(3H-inden-5-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[2-[(2-isocyano-4-methyl-1H-indol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1H-indole-2-carbonitrile?

4-[7-(3H-inden-5-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[2-[(2-isocyano-4-methyl-1H-indol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1H-indole-2-carbonitrile has a molecular weight of 1505.77 g/mol, XLogP of 17.66, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(3H-inden-5-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[2-[(2-isocyano-4-methyl-1H-indol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1H-indole-2-carbonitrile is sourced from PubChem (CID 164962476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).