6-[4-[4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]cyclohexanecarbonyl]piperazin-1-yl]pyridine-3-carbonitrile

C27H36F3N7O3 — CID 154825759

About 6-[4-[4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]cyclohexanecarbonyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]cyclohexanecarbonyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 154825759) has the molecular formula C27H36F3N7O3 and a molecular weight of 563.63 g/mol. Its IUPAC name is 6-[4-[4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]cyclohexanecarbonyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]cyclohexanecarbonyl]piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 154825759
• Molecular Formula: C27H36F3N7O3
• Molecular Weight: 563.63 g/mol
• Exact Mass: 563.28
• IUPAC Name: 6-[4-[4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]cyclohexanecarbonyl]piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: N#Cc1ccc(N2CCN(C(=O)C3CCC(OC[C@@H]4CCCN4C4CNNC(=O)C4C(F)(F)F)CC3)CC2)nc1
• InChI: InChI=1S/C27H36F3N7O3/c28-27(29,30)24-22(16-33-34-25(24)38)37-9-1-2-20(37)17-40-21-6-4-19(5-7-21)26(39)36-12-10-35(11-13-36)23-8-3-18(14-31)15-32-23/h3,8,15,19-22,24,33H,1-2,4-7,9-13,16-17H2,(H,34,38)/t19?,20-,21?,22?,24?/m0/s1
• InChIKey: IXPAUMVXGMHDBL-PETRHAJMSA-N
• XLogP: 1.82
• TPSA: 113.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.63
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]cyclohexanecarbonyl]piperazin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[4-[4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]cyclohexanecarbonyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 154825759) is 6-[4-[4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]cyclohexanecarbonyl]piperazin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[4-[4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]cyclohexanecarbonyl]piperazin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[4-[4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]cyclohexanecarbonyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)C3CCC(OC[C@@H]4CCCN4C4CNNC(=O)C4C(F)(F)F)CC3)CC2)nc1.

What is the InChIKey of 6-[4-[4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]cyclohexanecarbonyl]piperazin-1-yl]pyridine-3-carbonitrile?

The InChIKey is IXPAUMVXGMHDBL-PETRHAJMSA-N. The full InChI is InChI=1S/C27H36F3N7O3/c28-27(29,30)24-22(16-33-34-25(24)38)37-9-1-2-20(37)17-40-21-6-4-19(5-7-21)26(39)36-12-10-35(11-13-36)23-8-3-18(14-31)15-32-23/h3,8,15,19-22,24,33H,1-2,4-7,9-13,16-17H2,(H,34,38)/t19?,20-,21?,22?,24?/m0/s1.

What are the key properties of 6-[4-[4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]cyclohexanecarbonyl]piperazin-1-yl]pyridine-3-carbonitrile?

6-[4-[4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]cyclohexanecarbonyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 563.63 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]cyclohexanecarbonyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 154825759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).