4-[[(2S)-1-[[3-chloro-5-[5-(trifluoromethyl)pyrazin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one

C20H19ClF6N8O2 — CID 166132266

About 4-[[(2S)-1-[[3-chloro-5-[5-(trifluoromethyl)pyrazin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one

4-[[(2S)-1-[[3-chloro-5-[5-(trifluoromethyl)pyrazin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 166132266) has the molecular formula C20H19ClF6N8O2 and a molecular weight of 552.87 g/mol. Its IUPAC name is 4-[[(2S)-1-[[3-chloro-5-[5-(trifluoromethyl)pyrazin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 4-[[(2S)-1-[[3-chloro-5-[5-(trifluoromethyl)pyrazin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
• PubChem CID: 166132266
• Molecular Formula: C20H19ClF6N8O2
• Molecular Weight: 552.87 g/mol
• Exact Mass: 552.12
• IUPAC Name: 4-[[(2S)-1-[[3-chloro-5-[5-(trifluoromethyl)pyrazin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
• SMILES: C[C@@H](COCc1nn2c(c1Cl)CN(c1cnc(C(F)(F)F)cn1)CC2)Nc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C20H19ClF6N8O2/c1-10(31-11-4-30-32-18(36)16(11)20(25,26)27)8-37-9-12-17(21)13-7-34(2-3-35(13)33-12)15-6-28-14(5-29-15)19(22,23)24/h4-6,10H,2-3,7-9H2,1H3,(H2,31,32,36)/t10-/m0/s1
• InChIKey: URSQINZPOISJRA-JTQLQIEISA-N
• XLogP: 3.48
• TPSA: 113.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.87
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-[[3-chloro-5-[5-(trifluoromethyl)pyrazin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The IUPAC name of 4-[[(2S)-1-[[3-chloro-5-[5-(trifluoromethyl)pyrazin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 166132266) is 4-[[(2S)-1-[[3-chloro-5-[5-(trifluoromethyl)pyrazin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one.

What is the SMILES notation for 4-[[(2S)-1-[[3-chloro-5-[5-(trifluoromethyl)pyrazin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The canonical SMILES for 4-[[(2S)-1-[[3-chloro-5-[5-(trifluoromethyl)pyrazin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one is C[C@@H](COCc1nn2c(c1Cl)CN(c1cnc(C(F)(F)F)cn1)CC2)Nc1cn[nH]c(=O)c1C(F)(F)F.

What is the InChIKey of 4-[[(2S)-1-[[3-chloro-5-[5-(trifluoromethyl)pyrazin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The InChIKey is URSQINZPOISJRA-JTQLQIEISA-N. The full InChI is InChI=1S/C20H19ClF6N8O2/c1-10(31-11-4-30-32-18(36)16(11)20(25,26)27)8-37-9-12-17(21)13-7-34(2-3-35(13)33-12)15-6-28-14(5-29-15)19(22,23)24/h4-6,10H,2-3,7-9H2,1H3,(H2,31,32,36)/t10-/m0/s1.

What are the key properties of 4-[[(2S)-1-[[3-chloro-5-[5-(trifluoromethyl)pyrazin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

4-[[(2S)-1-[[3-chloro-5-[5-(trifluoromethyl)pyrazin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 552.87 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-1-[[3-chloro-5-[5-(trifluoromethyl)pyrazin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 166132266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).