methyl 2-[(2S)-1-[1-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propyl]pyrrole-3-carbonyl]piperazin-2-yl]acetate

C20H25F3N6O4 — CID 167442375

About methyl 2-[(2S)-1-[1-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propyl]pyrrole-3-carbonyl]piperazin-2-yl]acetate

methyl 2-[(2S)-1-[1-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propyl]pyrrole-3-carbonyl]piperazin-2-yl]acetate (PubChem CID 167442375) has the molecular formula C20H25F3N6O4 and a molecular weight of 470.45 g/mol. Its IUPAC name is methyl 2-[(2S)-1-[1-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propyl]pyrrole-3-carbonyl]piperazin-2-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(2S)-1-[1-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propyl]pyrrole-3-carbonyl]piperazin-2-yl]acetate
• PubChem CID: 167442375
• Molecular Formula: C20H25F3N6O4
• Molecular Weight: 470.45 g/mol
• Exact Mass: 470.19
• IUPAC Name: methyl 2-[(2S)-1-[1-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propyl]pyrrole-3-carbonyl]piperazin-2-yl]acetate
• SMILES: COC(=O)C[C@H]1CNCCN1C(=O)c1ccn(C[C@H](C)Nc2cn[nH]c(=O)c2C(F)(F)F)c1
• InChI: InChI=1S/C20H25F3N6O4/c1-12(26-15-9-25-27-18(31)17(15)20(21,22)23)10-28-5-3-13(11-28)19(32)29-6-4-24-8-14(29)7-16(30)33-2/h3,5,9,11-12,14,24H,4,6-8,10H2,1-2H3,(H2,26,27,31)/t12-,14-/m0/s1
• InChIKey: QYOLDFIMQSSFGQ-JSGCOSHPSA-N
• XLogP: 1.07
• TPSA: 121.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.45
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-1-[1-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propyl]pyrrole-3-carbonyl]piperazin-2-yl]acetate?

The IUPAC name of methyl 2-[(2S)-1-[1-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propyl]pyrrole-3-carbonyl]piperazin-2-yl]acetate (CID 167442375) is methyl 2-[(2S)-1-[1-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propyl]pyrrole-3-carbonyl]piperazin-2-yl]acetate.

What is the SMILES notation for methyl 2-[(2S)-1-[1-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propyl]pyrrole-3-carbonyl]piperazin-2-yl]acetate?

The canonical SMILES for methyl 2-[(2S)-1-[1-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propyl]pyrrole-3-carbonyl]piperazin-2-yl]acetate is COC(=O)C[C@H]1CNCCN1C(=O)c1ccn(C[C@H](C)Nc2cn[nH]c(=O)c2C(F)(F)F)c1.

What is the InChIKey of methyl 2-[(2S)-1-[1-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propyl]pyrrole-3-carbonyl]piperazin-2-yl]acetate?

The InChIKey is QYOLDFIMQSSFGQ-JSGCOSHPSA-N. The full InChI is InChI=1S/C20H25F3N6O4/c1-12(26-15-9-25-27-18(31)17(15)20(21,22)23)10-28-5-3-13(11-28)19(32)29-6-4-24-8-14(29)7-16(30)33-2/h3,5,9,11-12,14,24H,4,6-8,10H2,1-2H3,(H2,26,27,31)/t12-,14-/m0/s1.

What are the key properties of methyl 2-[(2S)-1-[1-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propyl]pyrrole-3-carbonyl]piperazin-2-yl]acetate?

methyl 2-[(2S)-1-[1-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propyl]pyrrole-3-carbonyl]piperazin-2-yl]acetate has a molecular weight of 470.45 g/mol, XLogP of 1.07, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2S)-1-[1-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propyl]pyrrole-3-carbonyl]piperazin-2-yl]acetate is sourced from PubChem (CID 167442375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).