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

C26H25F3N6S — CID 129286156

About 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-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 129286156) has the molecular formula C26H25F3N6S and a molecular weight of 510.59 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[4.4]nonan-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[4.4]nonan-7-yl]methyl]-1H-indole-2-carbonitrile
• PubChem CID: 129286156
• Molecular Formula: C26H25F3N6S
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.18
• IUPAC Name: 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
• InChI: InChI=1S/C26H25F3N6S/c1-16-17(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/h2-3,8-9,15,33H,4-7,10,12-14H2,1H3
• InChIKey: JWVPCJSYOQWMMT-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 71.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	5.56
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[4.4]nonan-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[4.4]nonan-7-yl]methyl]-1H-indole-2-carbonitrile (CID 129286156) is 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-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-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.

What is the InChIKey of 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 JWVPCJSYOQWMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6S/c1-16-17(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/h2-3,8-9,15,33H,4-7,10,12-14H2,1H3.

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[4.4]nonan-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[4.4]nonan-7-yl]methyl]-1H-indole-2-carbonitrile has a molecular weight of 510.59 g/mol, XLogP of 5.56, 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[4.4]nonan-7-yl]methyl]-1H-indole-2-carbonitrile is sourced from PubChem (CID 129286156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).