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

C37H45F3N8OS — CID 176734128

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

1-[2-(4-ethylsulfinylpiperazin-1-yl)propyl]-4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]indole-2-carbonitrile (PubChem CID 176734128) has the molecular formula C37H45F3N8OS and a molecular weight of 706.88 g/mol. Its IUPAC name is 1-[2-(4-ethylsulfinylpiperazin-1-yl)propyl]-4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]indole-2-carbonitrile.

Molecular Properties

• Compound Name: 1-[2-(4-ethylsulfinylpiperazin-1-yl)propyl]-4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]indole-2-carbonitrile
• PubChem CID: 176734128
• Molecular Formula: C37H45F3N8OS
• Molecular Weight: 706.88 g/mol
• Exact Mass: 706.34
• IUPAC Name: 1-[2-(4-ethylsulfinylpiperazin-1-yl)propyl]-4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]indole-2-carbonitrile
• SMILES: CCS(=O)N1CCN(C(C)Cn2c(C#N)cc3c(C)c(CN4CCC5(CC4)CN(c4ncnc6ccc(CC(F)(F)F)cc46)C5)ccc32)CC1
• InChI: InChI=1S/C37H45F3N8OS/c1-4-50(49)47-15-13-45(14-16-47)26(2)21-48-30(20-41)18-31-27(3)29(6-8-34(31)48)22-44-11-9-36(10-12-44)23-46(24-36)35-32-17-28(19-37(38,39)40)5-7-33(32)42-25-43-35/h5-8,17-18,25-26H,4,9-16,19,21-24H2,1-3H3
• InChIKey: FUUDRYQPTVOYNO-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 84.53 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.88
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[2-(4-ethylsulfinylpiperazin-1-yl)propyl]-4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]indole-2-carbonitrile (CID 176734128) is 1-[2-(4-ethylsulfinylpiperazin-1-yl)propyl]-4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]indole-2-carbonitrile.

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

The canonical SMILES for 1-[2-(4-ethylsulfinylpiperazin-1-yl)propyl]-4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]indole-2-carbonitrile is CCS(=O)N1CCN(C(C)Cn2c(C#N)cc3c(C)c(CN4CCC5(CC4)CN(c4ncnc6ccc(CC(F)(F)F)cc46)C5)ccc32)CC1.

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

The InChIKey is FUUDRYQPTVOYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45F3N8OS/c1-4-50(49)47-15-13-45(14-16-47)26(2)21-48-30(20-41)18-31-27(3)29(6-8-34(31)48)22-44-11-9-36(10-12-44)23-46(24-36)35-32-17-28(19-37(38,39)40)5-7-33(32)42-25-43-35/h5-8,17-18,25-26H,4,9-16,19,21-24H2,1-3H3.

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

1-[2-(4-ethylsulfinylpiperazin-1-yl)propyl]-4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]indole-2-carbonitrile has a molecular weight of 706.88 g/mol, XLogP of 5.66, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-ethylsulfinylpiperazin-1-yl)propyl]-4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]indole-2-carbonitrile is sourced from PubChem (CID 176734128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).