[(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate

C23H26F3N7O2 — CID 59474204

About [(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate

[(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (PubChem CID 59474204) has the molecular formula C23H26F3N7O2 and a molecular weight of 489.50 g/mol. Its IUPAC name is [(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.

Molecular Properties

• Compound Name: [(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
• PubChem CID: 59474204
• Molecular Formula: C23H26F3N7O2
• Molecular Weight: 489.50 g/mol
• Exact Mass: 489.21
• IUPAC Name: [(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
• SMILES: CN(C)C[C@@H](OC(=O)N1Cc2c(Nc3ccnc(C(F)(F)F)n3)n[nH]c2C1(C)C)c1ccccc1
• InChI: InChI=1S/C23H26F3N7O2/c1-22(2)18-15(19(31-30-18)28-17-10-11-27-20(29-17)23(24,25)26)12-33(22)21(34)35-16(13-32(3)4)14-8-6-5-7-9-14/h5-11,16H,12-13H2,1-4H3,(H2,27,28,29,30,31)/t16-/m1/s1
• InChIKey: DCOUJDXTRUZIAV-MRXNPFEDSA-N
• XLogP: 4.45
• TPSA: 99.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.50
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?

The IUPAC name of [(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (CID 59474204) is [(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.

What is the SMILES notation for [(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?

The canonical SMILES for [(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is CN(C)C[C@@H](OC(=O)N1Cc2c(Nc3ccnc(C(F)(F)F)n3)n[nH]c2C1(C)C)c1ccccc1.

What is the InChIKey of [(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?

The InChIKey is DCOUJDXTRUZIAV-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H26F3N7O2/c1-22(2)18-15(19(31-30-18)28-17-10-11-27-20(29-17)23(24,25)26)12-33(22)21(34)35-16(13-32(3)4)14-8-6-5-7-9-14/h5-11,16H,12-13H2,1-4H3,(H2,27,28,29,30,31)/t16-/m1/s1.

What are the key properties of [(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?

[(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate has a molecular weight of 489.50 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is sourced from PubChem (CID 59474204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).