6-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-[(8S)-8-hydroxy-8-(trifluoromethyl)-6,7-dihydro-5H-quinolin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C31H33F3N8O2 — CID 177284047

About 6-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-[(8S)-8-hydroxy-8-(trifluoromethyl)-6,7-dihydro-5H-quinolin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

6-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-[(8S)-8-hydroxy-8-(trifluoromethyl)-6,7-dihydro-5H-quinolin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 177284047) has the molecular formula C31H33F3N8O2 and a molecular weight of 606.65 g/mol. Its IUPAC name is 6-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-[(8S)-8-hydroxy-8-(trifluoromethyl)-6,7-dihydro-5H-quinolin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 6-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-[(8S)-8-hydroxy-8-(trifluoromethyl)-6,7-dihydro-5H-quinolin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 177284047
• Molecular Formula: C31H33F3N8O2
• Molecular Weight: 606.65 g/mol
• Exact Mass: 606.27
• IUPAC Name: 6-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-[(8S)-8-hydroxy-8-(trifluoromethyl)-6,7-dihydro-5H-quinolin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4C[C@H]5CN(C)C[C@H]5C4)cc3)nc2n1-c1ccc2c(n1)[C@](O)(C(F)(F)F)CCC2
• InChI: InChI=1S/C31H33F3N8O2/c1-3-13-41-28(43)24-14-35-29(36-22-7-9-23(10-8-22)40-17-20-15-39(2)16-21(20)18-40)38-27(24)42(41)25-11-6-19-5-4-12-30(44,26(19)37-25)31(32,33)34/h3,6-11,14,20-21,44H,1,4-5,12-13,15-18H2,2H3,(H,35,36,38)/t20-,21+,30-/m0/s1
• InChIKey: LRWCDYABFDVTAY-NOUQMAPCSA-N
• XLogP: 3.99
• TPSA: 104.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.65
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-[(8S)-8-hydroxy-8-(trifluoromethyl)-6,7-dihydro-5H-quinolin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 6-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-[(8S)-8-hydroxy-8-(trifluoromethyl)-6,7-dihydro-5H-quinolin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 177284047) is 6-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-[(8S)-8-hydroxy-8-(trifluoromethyl)-6,7-dihydro-5H-quinolin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 6-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-[(8S)-8-hydroxy-8-(trifluoromethyl)-6,7-dihydro-5H-quinolin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 6-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-[(8S)-8-hydroxy-8-(trifluoromethyl)-6,7-dihydro-5H-quinolin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(N4C[C@H]5CN(C)C[C@H]5C4)cc3)nc2n1-c1ccc2c(n1)[C@](O)(C(F)(F)F)CCC2.

What is the InChIKey of 6-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-[(8S)-8-hydroxy-8-(trifluoromethyl)-6,7-dihydro-5H-quinolin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is LRWCDYABFDVTAY-NOUQMAPCSA-N. The full InChI is InChI=1S/C31H33F3N8O2/c1-3-13-41-28(43)24-14-35-29(36-22-7-9-23(10-8-22)40-17-20-15-39(2)16-21(20)18-40)38-27(24)42(41)25-11-6-19-5-4-12-30(44,26(19)37-25)31(32,33)34/h3,6-11,14,20-21,44H,1,4-5,12-13,15-18H2,2H3,(H,35,36,38)/t20-,21+,30-/m0/s1.

What are the key properties of 6-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-[(8S)-8-hydroxy-8-(trifluoromethyl)-6,7-dihydro-5H-quinolin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

6-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-[(8S)-8-hydroxy-8-(trifluoromethyl)-6,7-dihydro-5H-quinolin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 606.65 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-[(8S)-8-hydroxy-8-(trifluoromethyl)-6,7-dihydro-5H-quinolin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 177284047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).