5-[[6-methyl-2-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-1-(2-piperazin-1-ylpropyl)indole-2-carbonitrile

C35H41F3N8 — CID 176729299

About 5-[[6-methyl-2-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-1-(2-piperazin-1-ylpropyl)indole-2-carbonitrile

5-[[6-methyl-2-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-1-(2-piperazin-1-ylpropyl)indole-2-carbonitrile (PubChem CID 176729299) has the molecular formula C35H41F3N8 and a molecular weight of 630.76 g/mol. Its IUPAC name is 5-[[6-methyl-2-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-1-(2-piperazin-1-ylpropyl)indole-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[[6-methyl-2-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-1-(2-piperazin-1-ylpropyl)indole-2-carbonitrile
• PubChem CID: 176729299
• Molecular Formula: C35H41F3N8
• Molecular Weight: 630.76 g/mol
• Exact Mass: 630.34
• IUPAC Name: 5-[[6-methyl-2-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-1-(2-piperazin-1-ylpropyl)indole-2-carbonitrile
• SMILES: CC(Cn1c(C#N)cc2cc(CN3CCC4(CC3C)CN(c3ncnc5ccc(CC(F)(F)F)cc35)C4)ccc21)N1CCNCC1
• InChI: InChI=1S/C35H41F3N8/c1-24-16-34(21-45(22-34)33-30-14-26(17-35(36,37)38)3-5-31(30)41-23-42-33)7-10-44(24)20-27-4-6-32-28(13-27)15-29(18-39)46(32)19-25(2)43-11-8-40-9-12-43/h3-6,13-15,23-25,40H,7-12,16-17,19-22H2,1-2H3
• InChIKey: JESKUFHUSCCLAC-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 76.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.76
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[6-methyl-2-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-1-(2-piperazin-1-ylpropyl)indole-2-carbonitrile?

The IUPAC name of 5-[[6-methyl-2-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-1-(2-piperazin-1-ylpropyl)indole-2-carbonitrile (CID 176729299) is 5-[[6-methyl-2-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-1-(2-piperazin-1-ylpropyl)indole-2-carbonitrile.

What is the SMILES notation for 5-[[6-methyl-2-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-1-(2-piperazin-1-ylpropyl)indole-2-carbonitrile?

The canonical SMILES for 5-[[6-methyl-2-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-1-(2-piperazin-1-ylpropyl)indole-2-carbonitrile is CC(Cn1c(C#N)cc2cc(CN3CCC4(CC3C)CN(c3ncnc5ccc(CC(F)(F)F)cc35)C4)ccc21)N1CCNCC1.

What is the InChIKey of 5-[[6-methyl-2-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-1-(2-piperazin-1-ylpropyl)indole-2-carbonitrile?

The InChIKey is JESKUFHUSCCLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F3N8/c1-24-16-34(21-45(22-34)33-30-14-26(17-35(36,37)38)3-5-31(30)41-23-42-33)7-10-44(24)20-27-4-6-32-28(13-27)15-29(18-39)46(32)19-25(2)43-11-8-40-9-12-43/h3-6,13-15,23-25,40H,7-12,16-17,19-22H2,1-2H3.

What are the key properties of 5-[[6-methyl-2-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-1-(2-piperazin-1-ylpropyl)indole-2-carbonitrile?

5-[[6-methyl-2-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-1-(2-piperazin-1-ylpropyl)indole-2-carbonitrile has a molecular weight of 630.76 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-methyl-2-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-1-(2-piperazin-1-ylpropyl)indole-2-carbonitrile is sourced from PubChem (CID 176729299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).