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

C28H28ClF3N6 — CID 175892790

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

4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-1H-indole-2-carbonitrile;hydrochloride (PubChem CID 175892790) has the molecular formula C28H28ClF3N6 and a molecular weight of 541.02 g/mol. Its IUPAC name is 4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-1H-indole-2-carbonitrile;hydrochloride.

Molecular Properties

• Compound Name: 4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-1H-indole-2-carbonitrile;hydrochloride
• PubChem CID: 175892790
• Molecular Formula: C28H28ClF3N6
• Molecular Weight: 541.02 g/mol
• Exact Mass: 540.20
• IUPAC Name: 4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-1H-indole-2-carbonitrile;hydrochloride
• SMILES: Cc1c(CN2CCC3(CC2)CN(c2ncnc4ccc(CC(F)(F)F)cc24)C3)ccc2[nH]c(C#N)cc12.Cl
• InChI: InChI=1S/C28H27F3N6.ClH/c1-18-20(3-5-25-22(18)11-21(13-32)35-25)14-36-8-6-27(7-9-36)15-37(16-27)26-23-10-19(12-28(29,30)31)2-4-24(23)33-17-34-26;/h2-5,10-11,17,35H,6-9,12,14-16H2,1H3;1H
• InChIKey: PRELXRWTWSYROD-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 71.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.02
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-1H-indole-2-carbonitrile;hydrochloride (CID 175892790) is 4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-1H-indole-2-carbonitrile;hydrochloride.

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

The canonical SMILES for 4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-1H-indole-2-carbonitrile;hydrochloride is Cc1c(CN2CCC3(CC2)CN(c2ncnc4ccc(CC(F)(F)F)cc24)C3)ccc2[nH]c(C#N)cc12.Cl.

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

The InChIKey is PRELXRWTWSYROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6.ClH/c1-18-20(3-5-25-22(18)11-21(13-32)35-25)14-36-8-6-27(7-9-36)15-37(16-27)26-23-10-19(12-28(29,30)31)2-4-24(23)33-17-34-26;/h2-5,10-11,17,35H,6-9,12,14-16H2,1H3;1H.

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

4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-1H-indole-2-carbonitrile;hydrochloride has a molecular weight of 541.02 g/mol, XLogP of 5.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-1H-indole-2-carbonitrile;hydrochloride is sourced from PubChem (CID 175892790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).