4-(5-cyano-2-pyridinyl)-N-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]ethyl]piperazine-1-carboxamide

C23H31F3N8O3 — CID 154825805

About 4-(5-cyano-2-pyridinyl)-N-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]ethyl]piperazine-1-carboxamide

4-(5-cyano-2-pyridinyl)-N-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]ethyl]piperazine-1-carboxamide (PubChem CID 154825805) has the molecular formula C23H31F3N8O3 and a molecular weight of 524.55 g/mol. Its IUPAC name is 4-(5-cyano-2-pyridinyl)-N-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]ethyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-(5-cyano-2-pyridinyl)-N-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]ethyl]piperazine-1-carboxamide
• PubChem CID: 154825805
• Molecular Formula: C23H31F3N8O3
• Molecular Weight: 524.55 g/mol
• Exact Mass: 524.25
• IUPAC Name: 4-(5-cyano-2-pyridinyl)-N-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]ethyl]piperazine-1-carboxamide
• SMILES: N#Cc1ccc(N2CCN(C(=O)NCCOC[C@@H]3CCCN3C3CNNC(=O)C3C(F)(F)F)CC2)nc1
• InChI: InChI=1S/C23H31F3N8O3/c24-23(25,26)20-18(14-30-31-21(20)35)34-6-1-2-17(34)15-37-11-5-28-22(36)33-9-7-32(8-10-33)19-4-3-16(12-27)13-29-19/h3-4,13,17-18,20,30H,1-2,5-11,14-15H2,(H,28,36)(H,31,35)/t17-,18?,20?/m0/s1
• InChIKey: QUEWDAIEYDCVRL-ZJRDLVKKSA-N
• XLogP: 0.45
• TPSA: 125.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.55
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	3
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 4-(5-cyano-2-pyridinyl)-N-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]ethyl]piperazine-1-carboxamide?

The IUPAC name of 4-(5-cyano-2-pyridinyl)-N-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]ethyl]piperazine-1-carboxamide (CID 154825805) is 4-(5-cyano-2-pyridinyl)-N-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]ethyl]piperazine-1-carboxamide.

What is the SMILES notation for 4-(5-cyano-2-pyridinyl)-N-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]ethyl]piperazine-1-carboxamide?

The canonical SMILES for 4-(5-cyano-2-pyridinyl)-N-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]ethyl]piperazine-1-carboxamide is N#Cc1ccc(N2CCN(C(=O)NCCOC[C@@H]3CCCN3C3CNNC(=O)C3C(F)(F)F)CC2)nc1.

What is the InChIKey of 4-(5-cyano-2-pyridinyl)-N-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]ethyl]piperazine-1-carboxamide?

The InChIKey is QUEWDAIEYDCVRL-ZJRDLVKKSA-N. The full InChI is InChI=1S/C23H31F3N8O3/c24-23(25,26)20-18(14-30-31-21(20)35)34-6-1-2-17(34)15-37-11-5-28-22(36)33-9-7-32(8-10-33)19-4-3-16(12-27)13-29-19/h3-4,13,17-18,20,30H,1-2,5-11,14-15H2,(H,28,36)(H,31,35)/t17-,18?,20?/m0/s1.

What are the key properties of 4-(5-cyano-2-pyridinyl)-N-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]ethyl]piperazine-1-carboxamide?

4-(5-cyano-2-pyridinyl)-N-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]ethyl]piperazine-1-carboxamide has a molecular weight of 524.55 g/mol, XLogP of 0.45, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-cyano-2-pyridinyl)-N-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 154825805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).