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

C23H31F3N8O3 — CID 154826158

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

6-[4-[3-[[(2S,4S)-4-amino-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 154826158) has the molecular formula C23H31F3N8O3 and a molecular weight of 524.55 g/mol. Its IUPAC name is 6-[4-[3-[[(2S,4S)-4-amino-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-[3-[[(2S,4S)-4-amino-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 154826158
• Molecular Formula: C23H31F3N8O3
• Molecular Weight: 524.55 g/mol
• Exact Mass: 524.25
• IUPAC Name: 6-[4-[3-[[(2S,4S)-4-amino-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: N#Cc1ccc(N2CCN(C(=O)CCOC[C@@H]3C[C@H](N)CN3C3CNNC(=O)C3C(F)(F)F)CC2)nc1
• InChI: InChI=1S/C23H31F3N8O3/c24-23(25,26)21-18(12-30-31-22(21)36)34-13-16(28)9-17(34)14-37-8-3-20(35)33-6-4-32(5-7-33)19-2-1-15(10-27)11-29-19/h1-2,11,16-18,21,30H,3-9,12-14,28H2,(H,31,36)/t16-,17-,18?,21?/m0/s1
• InChIKey: ZEEXVJREZYIOHJ-IRDVNMAFSA-N
• XLogP: -0.41
• TPSA: 139.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.55
LogP ≤ 5	-0.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[[(2S,4S)-4-amino-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-[3-[[(2S,4S)-4-amino-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 154826158) is 6-[4-[3-[[(2S,4S)-4-amino-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-[3-[[(2S,4S)-4-amino-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-[3-[[(2S,4S)-4-amino-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)CCOC[C@@H]3C[C@H](N)CN3C3CNNC(=O)C3C(F)(F)F)CC2)nc1.

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

The InChIKey is ZEEXVJREZYIOHJ-IRDVNMAFSA-N. The full InChI is InChI=1S/C23H31F3N8O3/c24-23(25,26)21-18(12-30-31-22(21)36)34-13-16(28)9-17(34)14-37-8-3-20(35)33-6-4-32(5-7-33)19-2-1-15(10-27)11-29-19/h1-2,11,16-18,21,30H,3-9,12-14,28H2,(H,31,36)/t16-,17-,18?,21?/m0/s1.

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

6-[4-[3-[[(2S,4S)-4-amino-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 524.55 g/mol, XLogP of -0.41, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-[[(2S,4S)-4-amino-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 154826158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).