8-[(3S)-3-(2,7-diazaspiro[3.5]nonan-2-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile

C22H25F3N6 — CID 162615128

About 8-[(3S)-3-(2,7-diazaspiro[3.5]nonan-2-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile

8-[(3S)-3-(2,7-diazaspiro[3.5]nonan-2-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile (PubChem CID 162615128) has the molecular formula C22H25F3N6 and a molecular weight of 430.48 g/mol. Its IUPAC name is 8-[(3S)-3-(2,7-diazaspiro[3.5]nonan-2-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile.

Molecular Properties

• Compound Name: 8-[(3S)-3-(2,7-diazaspiro[3.5]nonan-2-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile
• PubChem CID: 162615128
• Molecular Formula: C22H25F3N6
• Molecular Weight: 430.48 g/mol
• Exact Mass: 430.21
• IUPAC Name: 8-[(3S)-3-(2,7-diazaspiro[3.5]nonan-2-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile
• SMILES: N#Cc1ccc(N2CC(C(F)(F)F)[C@@H](CN3CC4(CCNCC4)C3)C2)c2nccnc12
• InChI: InChI=1S/C22H25F3N6/c23-22(24,25)17-12-31(18-2-1-15(9-26)19-20(18)29-8-7-28-19)11-16(17)10-30-13-21(14-30)3-5-27-6-4-21/h1-2,7-8,16-17,27H,3-6,10-14H2/t16-,17?/m0/s1
• InChIKey: HGOMZNRYSVUCOY-BHWOMJMDSA-N
• XLogP: 2.80
• TPSA: 68.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.48
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[(3S)-3-(2,7-diazaspiro[3.5]nonan-2-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile?

The IUPAC name of 8-[(3S)-3-(2,7-diazaspiro[3.5]nonan-2-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile (CID 162615128) is 8-[(3S)-3-(2,7-diazaspiro[3.5]nonan-2-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile.

What is the SMILES notation for 8-[(3S)-3-(2,7-diazaspiro[3.5]nonan-2-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile?

The canonical SMILES for 8-[(3S)-3-(2,7-diazaspiro[3.5]nonan-2-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile is N#Cc1ccc(N2CC(C(F)(F)F)[C@@H](CN3CC4(CCNCC4)C3)C2)c2nccnc12.

What is the InChIKey of 8-[(3S)-3-(2,7-diazaspiro[3.5]nonan-2-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile?

The InChIKey is HGOMZNRYSVUCOY-BHWOMJMDSA-N. The full InChI is InChI=1S/C22H25F3N6/c23-22(24,25)17-12-31(18-2-1-15(9-26)19-20(18)29-8-7-28-19)11-16(17)10-30-13-21(14-30)3-5-27-6-4-21/h1-2,7-8,16-17,27H,3-6,10-14H2/t16-,17?/m0/s1.

What are the key properties of 8-[(3S)-3-(2,7-diazaspiro[3.5]nonan-2-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile?

8-[(3S)-3-(2,7-diazaspiro[3.5]nonan-2-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile has a molecular weight of 430.48 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(3S)-3-(2,7-diazaspiro[3.5]nonan-2-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile is sourced from PubChem (CID 162615128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).