4-methyl-5-[[(1S)-7-[6-(2,2,2-trifluoroethyl)quinolin-4-yl]-2,7-diazaspiro[4.4]nonan-1-yl]methyl]-1H-indole-2-carbonitrile

C29H28F3N5 — CID 129286196

About 4-methyl-5-[[(1S)-7-[6-(2,2,2-trifluoroethyl)quinolin-4-yl]-2,7-diazaspiro[4.4]nonan-1-yl]methyl]-1H-indole-2-carbonitrile

4-methyl-5-[[(1S)-7-[6-(2,2,2-trifluoroethyl)quinolin-4-yl]-2,7-diazaspiro[4.4]nonan-1-yl]methyl]-1H-indole-2-carbonitrile (PubChem CID 129286196) has the molecular formula C29H28F3N5 and a molecular weight of 503.57 g/mol. Its IUPAC name is 4-methyl-5-[[(1S)-7-[6-(2,2,2-trifluoroethyl)quinolin-4-yl]-2,7-diazaspiro[4.4]nonan-1-yl]methyl]-1H-indole-2-carbonitrile.

Molecular Properties

• Compound Name: 4-methyl-5-[[(1S)-7-[6-(2,2,2-trifluoroethyl)quinolin-4-yl]-2,7-diazaspiro[4.4]nonan-1-yl]methyl]-1H-indole-2-carbonitrile
• PubChem CID: 129286196
• Molecular Formula: C29H28F3N5
• Molecular Weight: 503.57 g/mol
• Exact Mass: 503.23
• IUPAC Name: 4-methyl-5-[[(1S)-7-[6-(2,2,2-trifluoroethyl)quinolin-4-yl]-2,7-diazaspiro[4.4]nonan-1-yl]methyl]-1H-indole-2-carbonitrile
• SMILES: Cc1c(C[C@@H]2NCCC23CCN(c2ccnc4ccc(CC(F)(F)F)cc24)C3)ccc2[nH]c(C#N)cc12
• InChI: InChI=1S/C29H28F3N5/c1-18-20(3-5-25-22(18)14-21(16-33)36-25)13-27-28(7-10-35-27)8-11-37(17-28)26-6-9-34-24-4-2-19(12-23(24)26)15-29(30,31)32/h2-6,9,12,14,27,35-36H,7-8,10-11,13,15,17H2,1H3/t27-,28?/m0/s1
• InChIKey: MISJKTAOMIHPLF-MBMZGMDYSA-N
• XLogP: 5.80
• TPSA: 67.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.57
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[[(1S)-7-[6-(2,2,2-trifluoroethyl)quinolin-4-yl]-2,7-diazaspiro[4.4]nonan-1-yl]methyl]-1H-indole-2-carbonitrile?

The IUPAC name of 4-methyl-5-[[(1S)-7-[6-(2,2,2-trifluoroethyl)quinolin-4-yl]-2,7-diazaspiro[4.4]nonan-1-yl]methyl]-1H-indole-2-carbonitrile (CID 129286196) is 4-methyl-5-[[(1S)-7-[6-(2,2,2-trifluoroethyl)quinolin-4-yl]-2,7-diazaspiro[4.4]nonan-1-yl]methyl]-1H-indole-2-carbonitrile.

What is the SMILES notation for 4-methyl-5-[[(1S)-7-[6-(2,2,2-trifluoroethyl)quinolin-4-yl]-2,7-diazaspiro[4.4]nonan-1-yl]methyl]-1H-indole-2-carbonitrile?

The canonical SMILES for 4-methyl-5-[[(1S)-7-[6-(2,2,2-trifluoroethyl)quinolin-4-yl]-2,7-diazaspiro[4.4]nonan-1-yl]methyl]-1H-indole-2-carbonitrile is Cc1c(C[C@@H]2NCCC23CCN(c2ccnc4ccc(CC(F)(F)F)cc24)C3)ccc2[nH]c(C#N)cc12.

What is the InChIKey of 4-methyl-5-[[(1S)-7-[6-(2,2,2-trifluoroethyl)quinolin-4-yl]-2,7-diazaspiro[4.4]nonan-1-yl]methyl]-1H-indole-2-carbonitrile?

The InChIKey is MISJKTAOMIHPLF-MBMZGMDYSA-N. The full InChI is InChI=1S/C29H28F3N5/c1-18-20(3-5-25-22(18)14-21(16-33)36-25)13-27-28(7-10-35-27)8-11-37(17-28)26-6-9-34-24-4-2-19(12-23(24)26)15-29(30,31)32/h2-6,9,12,14,27,35-36H,7-8,10-11,13,15,17H2,1H3/t27-,28?/m0/s1.

What are the key properties of 4-methyl-5-[[(1S)-7-[6-(2,2,2-trifluoroethyl)quinolin-4-yl]-2,7-diazaspiro[4.4]nonan-1-yl]methyl]-1H-indole-2-carbonitrile?

4-methyl-5-[[(1S)-7-[6-(2,2,2-trifluoroethyl)quinolin-4-yl]-2,7-diazaspiro[4.4]nonan-1-yl]methyl]-1H-indole-2-carbonitrile has a molecular weight of 503.57 g/mol, XLogP of 5.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-5-[[(1S)-7-[6-(2,2,2-trifluoroethyl)quinolin-4-yl]-2,7-diazaspiro[4.4]nonan-1-yl]methyl]-1H-indole-2-carbonitrile is sourced from PubChem (CID 129286196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).