4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1H-indole-2-carbonitrile

C25H23F3N6S — CID 129286150

About 4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1H-indole-2-carbonitrile

4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1H-indole-2-carbonitrile (PubChem CID 129286150) has the molecular formula C25H23F3N6S and a molecular weight of 496.56 g/mol. Its IUPAC name is 4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1H-indole-2-carbonitrile.

Molecular Properties

• Compound Name: 4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1H-indole-2-carbonitrile
• PubChem CID: 129286150
• Molecular Formula: C25H23F3N6S
• Molecular Weight: 496.56 g/mol
• Exact Mass: 496.17
• IUPAC Name: 4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1H-indole-2-carbonitrile
• SMILES: Cc1c(CN2CCC3(C2)CN(c2ncnc4sc(CC(F)(F)F)cc24)C3)ccc2[nH]c(C#N)cc12
• InChI: InChI=1S/C25H23F3N6S/c1-15-16(2-3-21-19(15)6-17(9-29)32-21)10-33-5-4-24(11-33)12-34(13-24)22-20-7-18(8-25(26,27)28)35-23(20)31-14-30-22/h2-3,6-7,14,32H,4-5,8,10-13H2,1H3
• InChIKey: HAQOICVXUCKOHE-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 71.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.56
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1H-indole-2-carbonitrile?

The IUPAC name of 4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1H-indole-2-carbonitrile (CID 129286150) is 4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1H-indole-2-carbonitrile.

What is the SMILES notation for 4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1H-indole-2-carbonitrile?

The canonical SMILES for 4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1H-indole-2-carbonitrile is Cc1c(CN2CCC3(C2)CN(c2ncnc4sc(CC(F)(F)F)cc24)C3)ccc2[nH]c(C#N)cc12.

What is the InChIKey of 4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1H-indole-2-carbonitrile?

The InChIKey is HAQOICVXUCKOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6S/c1-15-16(2-3-21-19(15)6-17(9-29)32-21)10-33-5-4-24(11-33)12-34(13-24)22-20-7-18(8-25(26,27)28)35-23(20)31-14-30-22/h2-3,6-7,14,32H,4-5,8,10-13H2,1H3.

What are the key properties of 4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1H-indole-2-carbonitrile?

4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1H-indole-2-carbonitrile has a molecular weight of 496.56 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1H-indole-2-carbonitrile is sourced from PubChem (CID 129286150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).