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

C24H32F3N7O3 — CID 154825779

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

6-[(3S)-3-methyl-4-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 154825779) has the molecular formula C24H32F3N7O3 and a molecular weight of 523.56 g/mol. Its IUPAC name is 6-[(3S)-3-methyl-4-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[(3S)-3-methyl-4-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 154825779
• Molecular Formula: C24H32F3N7O3
• Molecular Weight: 523.56 g/mol
• Exact Mass: 523.25
• IUPAC Name: 6-[(3S)-3-methyl-4-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: C[C@H]1CN(c2ccc(C#N)cn2)CCN1C(=O)CCOC[C@@H]1CCCN1C1CNNC(=O)C1C(F)(F)F
• InChI: InChI=1S/C24H32F3N7O3/c1-16-14-32(20-5-4-17(11-28)12-29-20)8-9-33(16)21(35)6-10-37-15-18-3-2-7-34(18)19-13-30-31-23(36)22(19)24(25,26)27/h4-5,12,16,18-19,22,30H,2-3,6-10,13-15H2,1H3,(H,31,36)/t16-,18-,19?,22?/m0/s1
• InChIKey: CCIYPNNQRFPSAD-MBCYSAJWSA-N
• XLogP: 1.04
• 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	1.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[(3S)-3-methyl-4-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 154825779) is 6-[(3S)-3-methyl-4-[3-[[(2S)-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-[(3S)-3-methyl-4-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[(3S)-3-methyl-4-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is C[C@H]1CN(c2ccc(C#N)cn2)CCN1C(=O)CCOC[C@@H]1CCCN1C1CNNC(=O)C1C(F)(F)F.

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

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

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

6-[(3S)-3-methyl-4-[3-[[(2S)-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 1.04, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3S)-3-methyl-4-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 154825779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).