5-[[(2S)-1-[dideuterio-[4,4-dideuterio-5-[(4-methoxyphenyl)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]amino]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one

C31H35F3N6O4 — CID 170775634

About 5-[[(2S)-1-[dideuterio-[4,4-dideuterio-5-[(4-methoxyphenyl)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]amino]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one

5-[[(2S)-1-[dideuterio-[4,4-dideuterio-5-[(4-methoxyphenyl)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]amino]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one (PubChem CID 170775634) has the molecular formula C31H35F3N6O4 and a molecular weight of 616.68 g/mol. Its IUPAC name is 5-[[(2S)-1-[dideuterio-[4,4-dideuterio-5-[(4-methoxyphenyl)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]amino]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

• Compound Name: 5-[[(2S)-1-[dideuterio-[4,4-dideuterio-5-[(4-methoxyphenyl)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]amino]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one
• PubChem CID: 170775634
• Molecular Formula: C31H35F3N6O4
• Molecular Weight: 616.68 g/mol
• Exact Mass: 616.29
• IUPAC Name: 5-[[(2S)-1-[dideuterio-[4,4-dideuterio-5-[(4-methoxyphenyl)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]amino]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one
• SMILES: [2H]C([2H])(OC[C@H](C)Nc1cnn(Cc2ccc(OC)cc2)c(=O)c1C(F)(F)F)c1cc2n(n1)CCN(Cc1ccc(OC)cc1)C2([2H])[2H]
• InChI: InChI=1S/C31H35F3N6O4/c1-21(36-28-15-35-40(30(41)29(28)31(32,33)34)17-23-6-10-27(43-3)11-7-23)19-44-20-24-14-25-18-38(12-13-39(25)37-24)16-22-4-8-26(42-2)9-5-22/h4-11,14-15,21,36H,12-13,16-20H2,1-3H3/t21-/m0/s1/i18D2,20D2
• InChIKey: POLSLBFUICIQCT-HZKGEGAMSA-N
• XLogP: 4.56
• TPSA: 95.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.68
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-1-[dideuterio-[4,4-dideuterio-5-[(4-methoxyphenyl)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]amino]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one?

The IUPAC name of 5-[[(2S)-1-[dideuterio-[4,4-dideuterio-5-[(4-methoxyphenyl)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]amino]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one (CID 170775634) is 5-[[(2S)-1-[dideuterio-[4,4-dideuterio-5-[(4-methoxyphenyl)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]amino]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one.

What is the SMILES notation for 5-[[(2S)-1-[dideuterio-[4,4-dideuterio-5-[(4-methoxyphenyl)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]amino]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one?

The canonical SMILES for 5-[[(2S)-1-[dideuterio-[4,4-dideuterio-5-[(4-methoxyphenyl)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]amino]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one is [2H]C([2H])(OC[C@H](C)Nc1cnn(Cc2ccc(OC)cc2)c(=O)c1C(F)(F)F)c1cc2n(n1)CCN(Cc1ccc(OC)cc1)C2([2H])[2H].

What is the InChIKey of 5-[[(2S)-1-[dideuterio-[4,4-dideuterio-5-[(4-methoxyphenyl)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]amino]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one?

The InChIKey is POLSLBFUICIQCT-HZKGEGAMSA-N. The full InChI is InChI=1S/C31H35F3N6O4/c1-21(36-28-15-35-40(30(41)29(28)31(32,33)34)17-23-6-10-27(43-3)11-7-23)19-44-20-24-14-25-18-38(12-13-39(25)37-24)16-22-4-8-26(42-2)9-5-22/h4-11,14-15,21,36H,12-13,16-20H2,1-3H3/t21-/m0/s1/i18D2,20D2.

What are the key properties of 5-[[(2S)-1-[dideuterio-[4,4-dideuterio-5-[(4-methoxyphenyl)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]amino]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one?

5-[[(2S)-1-[dideuterio-[4,4-dideuterio-5-[(4-methoxyphenyl)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]amino]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one has a molecular weight of 616.68 g/mol, XLogP of 4.56, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2S)-1-[dideuterio-[4,4-dideuterio-5-[(4-methoxyphenyl)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]amino]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 170775634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).