6-[2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(triazol-1-yl)propyl]piperidin-4-yl]ethyl]-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione

C35H33F3N8O3 — CID 171811710

IUPAC6-[2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(triazol-1-yl)propyl]piperidin-4-yl]ethyl]-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESCn1cc(-c2ccnc3c2C(=O)N(CCC2CCN(CC(O)(Cn4ccnn4)c4ccc(F)cc4F)CC2)C3=O)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C35H33F3N8O3/c1-43-19-27(31(41-43)23-2-4-24(36)5-3-23)26-8-12-39-32-30(26)33(47)46(34(32)48)16-11-22-9-14-44(15-10-22)20-35(49,21-45-17-13-40-42-45)28-7-6-25(37)18-29(28)38/h2-8,12-13,17-19,22,49H,9-11,14-16,20-21H2,1H3
InChIKeyNIJCUZYCLPNDMH-UHFFFAOYSA-N
MW670.70 g/mol
LogP4.44
Rot. Bonds10

About 6-[2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(triazol-1-yl)propyl]piperidin-4-yl]ethyl]-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione

6-[2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(triazol-1-yl)propyl]piperidin-4-yl]ethyl]-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione (PubChem CID 171811710) has the molecular formula C35H33F3N8O3 and a molecular weight of 670.70 g/mol. Its IUPAC name is 6-[2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(triazol-1-yl)propyl]piperidin-4-yl]ethyl]-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione.

Molecular Properties

Compound Name6-[2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(triazol-1-yl)propyl]piperidin-4-yl]ethyl]-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione
PubChem CID171811710
Molecular FormulaC35H33F3N8O3
Molecular Weight670.70 g/mol
Exact Mass670.26
IUPAC Name6-[2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(triazol-1-yl)propyl]piperidin-4-yl]ethyl]-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESCn1cc(-c2ccnc3c2C(=O)N(CCC2CCN(CC(O)(Cn4ccnn4)c4ccc(F)cc4F)CC2)C3=O)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C35H33F3N8O3/c1-43-19-27(31(41-43)23-2-4-24(36)5-3-23)26-8-12-39-32-30(26)33(47)46(34(32)48)16-11-22-9-14-44(15-10-22)20-35(49,21-45-17-13-40-42-45)28-7-6-25(37)18-29(28)38/h2-8,12-13,17-19,22,49H,9-11,14-16,20-21H2,1H3
InChIKeyNIJCUZYCLPNDMH-UHFFFAOYSA-N
XLogP4.44
TPSA122.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.70
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 6-[2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(triazol-1-yl)propyl]piperidin-4-yl]ethyl]-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(triazol-1-yl)propyl]piperidin-4-yl]ethyl]-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione?
The IUPAC name of 6-[2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(triazol-1-yl)propyl]piperidin-4-yl]ethyl]-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione (CID 171811710) is 6-[2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(triazol-1-yl)propyl]piperidin-4-yl]ethyl]-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione.
What is the SMILES notation for 6-[2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(triazol-1-yl)propyl]piperidin-4-yl]ethyl]-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione?
The canonical SMILES for 6-[2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(triazol-1-yl)propyl]piperidin-4-yl]ethyl]-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione is Cn1cc(-c2ccnc3c2C(=O)N(CCC2CCN(CC(O)(Cn4ccnn4)c4ccc(F)cc4F)CC2)C3=O)c(-c2ccc(F)cc2)n1.
What is the InChIKey of 6-[2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(triazol-1-yl)propyl]piperidin-4-yl]ethyl]-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione?
The InChIKey is NIJCUZYCLPNDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F3N8O3/c1-43-19-27(31(41-43)23-2-4-24(36)5-3-23)26-8-12-39-32-30(26)33(47)46(34(32)48)16-11-22-9-14-44(15-10-22)20-35(49,21-45-17-13-40-42-45)28-7-6-25(37)18-29(28)38/h2-8,12-13,17-19,22,49H,9-11,14-16,20-21H2,1H3.
What are the key properties of 6-[2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(triazol-1-yl)propyl]piperidin-4-yl]ethyl]-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione?
6-[2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(triazol-1-yl)propyl]piperidin-4-yl]ethyl]-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione has a molecular weight of 670.70 g/mol, XLogP of 4.44, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(triazol-1-yl)propyl]piperidin-4-yl]ethyl]-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione is sourced from PubChem (CID 171811710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).