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

C22H29F3N8O3 — CID 154826134

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

2-[4-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyrimidine-5-carbonitrile (PubChem CID 154826134) has the molecular formula C22H29F3N8O3 and a molecular weight of 510.52 g/mol. Its IUPAC name is 2-[4-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[4-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyrimidine-5-carbonitrile
• PubChem CID: 154826134
• Molecular Formula: C22H29F3N8O3
• Molecular Weight: 510.52 g/mol
• Exact Mass: 510.23
• IUPAC Name: 2-[4-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyrimidine-5-carbonitrile
• SMILES: N#Cc1cnc(N2CCN(C(=O)CCOC[C@@H]3CCCN3C3CNNC(=O)C3C(F)(F)F)CC2)nc1
• InChI: InChI=1S/C22H29F3N8O3/c23-22(24,25)19-17(13-29-30-20(19)35)33-4-1-2-16(33)14-36-9-3-18(34)31-5-7-32(8-6-31)21-27-11-15(10-26)12-28-21/h11-12,16-17,19,29H,1-9,13-14H2,(H,30,35)/t16-,17?,19?/m0/s1
• InChIKey: KQQLNZHTTWQYHA-MUYFXNHWSA-N
• XLogP: 0.05
• TPSA: 126.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.52
LogP ≤ 5	0.05
H-Bond Donors ≤ 5	2
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 2-[4-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyrimidine-5-carbonitrile?

The IUPAC name of 2-[4-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyrimidine-5-carbonitrile (CID 154826134) is 2-[4-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyrimidine-5-carbonitrile.

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

The canonical SMILES for 2-[4-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyrimidine-5-carbonitrile is N#Cc1cnc(N2CCN(C(=O)CCOC[C@@H]3CCCN3C3CNNC(=O)C3C(F)(F)F)CC2)nc1.

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

The InChIKey is KQQLNZHTTWQYHA-MUYFXNHWSA-N. The full InChI is InChI=1S/C22H29F3N8O3/c23-22(24,25)19-17(13-29-30-20(19)35)33-4-1-2-16(33)14-36-9-3-18(34)31-5-7-32(8-6-31)21-27-11-15(10-26)12-28-21/h11-12,16-17,19,29H,1-9,13-14H2,(H,30,35)/t16-,17?,19?/m0/s1.

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

2-[4-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyrimidine-5-carbonitrile has a molecular weight of 510.52 g/mol, XLogP of 0.05, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 154826134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).