5-[[(2S)-1-[3-[4-(5-chloropyrazin-2-yl)piperazin-1-yl]-3-oxopropoxy]-3-methoxypropan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one

C20H29ClF3N7O4 — CID 154826416

About 5-[[(2S)-1-[3-[4-(5-chloropyrazin-2-yl)piperazin-1-yl]-3-oxopropoxy]-3-methoxypropan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one

5-[[(2S)-1-[3-[4-(5-chloropyrazin-2-yl)piperazin-1-yl]-3-oxopropoxy]-3-methoxypropan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one (PubChem CID 154826416) has the molecular formula C20H29ClF3N7O4 and a molecular weight of 523.94 g/mol. Its IUPAC name is 5-[[(2S)-1-[3-[4-(5-chloropyrazin-2-yl)piperazin-1-yl]-3-oxopropoxy]-3-methoxypropan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one.

Molecular Properties

• Compound Name: 5-[[(2S)-1-[3-[4-(5-chloropyrazin-2-yl)piperazin-1-yl]-3-oxopropoxy]-3-methoxypropan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one
• PubChem CID: 154826416
• Molecular Formula: C20H29ClF3N7O4
• Molecular Weight: 523.94 g/mol
• Exact Mass: 523.19
• IUPAC Name: 5-[[(2S)-1-[3-[4-(5-chloropyrazin-2-yl)piperazin-1-yl]-3-oxopropoxy]-3-methoxypropan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one
• SMILES: COC[C@@H](COCCC(=O)N1CCN(c2cnc(Cl)cn2)CC1)NC1CNNC(=O)C1C(F)(F)F
• InChI: InChI=1S/C20H29ClF3N7O4/c1-34-11-13(28-14-8-27-29-19(33)18(14)20(22,23)24)12-35-7-2-17(32)31-5-3-30(4-6-31)16-10-25-15(21)9-26-16/h9-10,13-14,18,27-28H,2-8,11-12H2,1H3,(H,29,33)/t13-,14?,18?/m0/s1
• InChIKey: JJYIKGVQRLOZFB-VNSJNIRKSA-N
• XLogP: -0.03
• TPSA: 120.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.94
LogP ≤ 5	-0.03
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 5-[[(2S)-1-[3-[4-(5-chloropyrazin-2-yl)piperazin-1-yl]-3-oxopropoxy]-3-methoxypropan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one?

The IUPAC name of 5-[[(2S)-1-[3-[4-(5-chloropyrazin-2-yl)piperazin-1-yl]-3-oxopropoxy]-3-methoxypropan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one (CID 154826416) is 5-[[(2S)-1-[3-[4-(5-chloropyrazin-2-yl)piperazin-1-yl]-3-oxopropoxy]-3-methoxypropan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one.

What is the SMILES notation for 5-[[(2S)-1-[3-[4-(5-chloropyrazin-2-yl)piperazin-1-yl]-3-oxopropoxy]-3-methoxypropan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one?

The canonical SMILES for 5-[[(2S)-1-[3-[4-(5-chloropyrazin-2-yl)piperazin-1-yl]-3-oxopropoxy]-3-methoxypropan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one is COC[C@@H](COCCC(=O)N1CCN(c2cnc(Cl)cn2)CC1)NC1CNNC(=O)C1C(F)(F)F.

What is the InChIKey of 5-[[(2S)-1-[3-[4-(5-chloropyrazin-2-yl)piperazin-1-yl]-3-oxopropoxy]-3-methoxypropan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one?

The InChIKey is JJYIKGVQRLOZFB-VNSJNIRKSA-N. The full InChI is InChI=1S/C20H29ClF3N7O4/c1-34-11-13(28-14-8-27-29-19(33)18(14)20(22,23)24)12-35-7-2-17(32)31-5-3-30(4-6-31)16-10-25-15(21)9-26-16/h9-10,13-14,18,27-28H,2-8,11-12H2,1H3,(H,29,33)/t13-,14?,18?/m0/s1.

What are the key properties of 5-[[(2S)-1-[3-[4-(5-chloropyrazin-2-yl)piperazin-1-yl]-3-oxopropoxy]-3-methoxypropan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one?

5-[[(2S)-1-[3-[4-(5-chloropyrazin-2-yl)piperazin-1-yl]-3-oxopropoxy]-3-methoxypropan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one has a molecular weight of 523.94 g/mol, XLogP of -0.03, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2S)-1-[3-[4-(5-chloropyrazin-2-yl)piperazin-1-yl]-3-oxopropoxy]-3-methoxypropan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one is sourced from PubChem (CID 154826416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).