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

C24H32F3N7O3 — CID 154825773

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

6-[4-[(2S)-2-methyl-3-[[(2R)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 154825773) has the molecular formula C24H32F3N7O3 and a molecular weight of 523.56 g/mol. Its IUPAC name is 6-[4-[(2S)-2-methyl-3-[[(2R)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[(2S)-2-methyl-3-[[(2R)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 154825773
• Molecular Formula: C24H32F3N7O3
• Molecular Weight: 523.56 g/mol
• Exact Mass: 523.25
• IUPAC Name: 6-[4-[(2S)-2-methyl-3-[[(2R)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: C[C@@H](COC[C@H]1CCCN1C1CNNC(=O)C1C(F)(F)F)C(=O)N1CCN(c2ccc(C#N)cn2)CC1
• InChI: InChI=1S/C24H32F3N7O3/c1-16(23(36)33-9-7-32(8-10-33)20-5-4-17(11-28)12-29-20)14-37-15-18-3-2-6-34(18)19-13-30-31-22(35)21(19)24(25,26)27/h4-5,12,16,18-19,21,30H,2-3,6-10,13-15H2,1H3,(H,31,35)/t16-,18+,19?,21?/m0/s1
• InChIKey: FNLXXGQTYLGUQT-NWMXVAIHSA-N
• XLogP: 0.90
• TPSA: 113.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.56
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-[4-[(2S)-2-methyl-3-[[(2R)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 154825773) is 6-[4-[(2S)-2-methyl-3-[[(2R)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

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

The canonical SMILES for 6-[4-[(2S)-2-methyl-3-[[(2R)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is C[C@@H](COC[C@H]1CCCN1C1CNNC(=O)C1C(F)(F)F)C(=O)N1CCN(c2ccc(C#N)cn2)CC1.

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

The InChIKey is FNLXXGQTYLGUQT-NWMXVAIHSA-N. The full InChI is InChI=1S/C24H32F3N7O3/c1-16(23(36)33-9-7-32(8-10-33)20-5-4-17(11-28)12-29-20)14-37-15-18-3-2-6-34(18)19-13-30-31-22(35)21(19)24(25,26)27/h4-5,12,16,18-19,21,30H,2-3,6-10,13-15H2,1H3,(H,31,35)/t16-,18+,19?,21?/m0/s1.

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

6-[4-[(2S)-2-methyl-3-[[(2R)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 523.56 g/mol, XLogP of 0.90, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(2S)-2-methyl-3-[[(2R)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 154825773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).