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

C26H30FN5O3 — CID 58015626

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

[(1S)-2-(dimethylamino)-1-phenylethyl] 3-[[2-(4-fluorophenyl)acetyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (PubChem CID 58015626) has the molecular formula C26H30FN5O3 and a molecular weight of 479.56 g/mol. Its IUPAC name is [(1S)-2-(dimethylamino)-1-phenylethyl] 3-[[2-(4-fluorophenyl)acetyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.

Molecular Properties

• Compound Name: [(1S)-2-(dimethylamino)-1-phenylethyl] 3-[[2-(4-fluorophenyl)acetyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
• PubChem CID: 58015626
• Molecular Formula: C26H30FN5O3
• Molecular Weight: 479.56 g/mol
• Exact Mass: 479.23
• IUPAC Name: [(1S)-2-(dimethylamino)-1-phenylethyl] 3-[[2-(4-fluorophenyl)acetyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
• SMILES: CN(C)C[C@@H](OC(=O)N1Cc2c(NC(=O)Cc3ccc(F)cc3)n[nH]c2C1(C)C)c1ccccc1
• InChI: InChI=1S/C26H30FN5O3/c1-26(2)23-20(24(30-29-23)28-22(33)14-17-10-12-19(27)13-11-17)15-32(26)25(34)35-21(16-31(3)4)18-8-6-5-7-9-18/h5-13,21H,14-16H2,1-4H3,(H2,28,29,30,33)/t21-/m1/s1
• InChIKey: NXDVMNOOEMLKRN-OAQYLSRUSA-N
• XLogP: 4.22
• TPSA: 90.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.56
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [(1S)-2-(dimethylamino)-1-phenylethyl] 3-[[2-(4-fluorophenyl)acetyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (CID 58015626) is [(1S)-2-(dimethylamino)-1-phenylethyl] 3-[[2-(4-fluorophenyl)acetyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.

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

The canonical SMILES for [(1S)-2-(dimethylamino)-1-phenylethyl] 3-[[2-(4-fluorophenyl)acetyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is CN(C)C[C@@H](OC(=O)N1Cc2c(NC(=O)Cc3ccc(F)cc3)n[nH]c2C1(C)C)c1ccccc1.

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

The InChIKey is NXDVMNOOEMLKRN-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H30FN5O3/c1-26(2)23-20(24(30-29-23)28-22(33)14-17-10-12-19(27)13-11-17)15-32(26)25(34)35-21(16-31(3)4)18-8-6-5-7-9-18/h5-13,21H,14-16H2,1-4H3,(H2,28,29,30,33)/t21-/m1/s1.

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

[(1S)-2-(dimethylamino)-1-phenylethyl] 3-[[2-(4-fluorophenyl)acetyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate has a molecular weight of 479.56 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-(dimethylamino)-1-phenylethyl] 3-[[2-(4-fluorophenyl)acetyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is sourced from PubChem (CID 58015626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).