6-[[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-imidazol-1-ylpropyl]piperidin-4-yl]methyl]-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one

C35H34F3N7O2 — CID 171811664

IUPAC6-[[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-imidazol-1-ylpropyl]piperidin-4-yl]methyl]-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCn1cc(-c2ccnc3c2C(=O)N(CC2CCN(CC(O)(Cn4ccnc4)c4ccc(F)cc4F)CC2)C3)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C35H34F3N7O2/c1-42-18-28(33(41-42)24-2-4-25(36)5-3-24)27-8-11-40-31-19-45(34(46)32(27)31)17-23-9-13-43(14-10-23)20-35(47,21-44-15-12-39-22-44)29-7-6-26(37)16-30(29)38/h2-8,11-12,15-16,18,22-23,47H,9-10,13-14,17,19-21H2,1H3
InChIKeyMVNLICRMGOKDPL-UHFFFAOYSA-N
MW641.70 g/mol
LogP5.02
Rot. Bonds9

About 6-[[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-imidazol-1-ylpropyl]piperidin-4-yl]methyl]-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one

6-[[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-imidazol-1-ylpropyl]piperidin-4-yl]methyl]-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 171811664) has the molecular formula C35H34F3N7O2 and a molecular weight of 641.70 g/mol. Its IUPAC name is 6-[[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-imidazol-1-ylpropyl]piperidin-4-yl]methyl]-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name6-[[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-imidazol-1-ylpropyl]piperidin-4-yl]methyl]-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID171811664
Molecular FormulaC35H34F3N7O2
Molecular Weight641.70 g/mol
Exact Mass641.27
IUPAC Name6-[[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-imidazol-1-ylpropyl]piperidin-4-yl]methyl]-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCn1cc(-c2ccnc3c2C(=O)N(CC2CCN(CC(O)(Cn4ccnc4)c4ccc(F)cc4F)CC2)C3)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C35H34F3N7O2/c1-42-18-28(33(41-42)24-2-4-25(36)5-3-24)27-8-11-40-31-19-45(34(46)32(27)31)17-23-9-13-43(14-10-23)20-35(47,21-44-15-12-39-22-44)29-7-6-26(37)16-30(29)38/h2-8,11-12,15-16,18,22-23,47H,9-10,13-14,17,19-21H2,1H3
InChIKeyMVNLICRMGOKDPL-UHFFFAOYSA-N
XLogP5.02
TPSA92.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.70
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-imidazol-1-ylpropyl]piperidin-4-yl]methyl]-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-imidazol-1-ylpropyl]piperidin-4-yl]methyl]-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 6-[[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-imidazol-1-ylpropyl]piperidin-4-yl]methyl]-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 171811664) is 6-[[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-imidazol-1-ylpropyl]piperidin-4-yl]methyl]-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 6-[[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-imidazol-1-ylpropyl]piperidin-4-yl]methyl]-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 6-[[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-imidazol-1-ylpropyl]piperidin-4-yl]methyl]-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one is Cn1cc(-c2ccnc3c2C(=O)N(CC2CCN(CC(O)(Cn4ccnc4)c4ccc(F)cc4F)CC2)C3)c(-c2ccc(F)cc2)n1.
What is the InChIKey of 6-[[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-imidazol-1-ylpropyl]piperidin-4-yl]methyl]-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is MVNLICRMGOKDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F3N7O2/c1-42-18-28(33(41-42)24-2-4-25(36)5-3-24)27-8-11-40-31-19-45(34(46)32(27)31)17-23-9-13-43(14-10-23)20-35(47,21-44-15-12-39-22-44)29-7-6-26(37)16-30(29)38/h2-8,11-12,15-16,18,22-23,47H,9-10,13-14,17,19-21H2,1H3.
What are the key properties of 6-[[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-imidazol-1-ylpropyl]piperidin-4-yl]methyl]-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?
6-[[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-imidazol-1-ylpropyl]piperidin-4-yl]methyl]-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 641.70 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-imidazol-1-ylpropyl]piperidin-4-yl]methyl]-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 171811664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).