3-(4-piperazin-1-ylphenyl)-6-[[4-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one

C25H23F3N4O2 — CID 58171992

IUPAC3-(4-piperazin-1-ylphenyl)-6-[[4-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one
SMILESO=C1c2ncc(-c3ccc(N4CCNCC4)cc3)cc2CN1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H23F3N4O2/c26-25(27,28)34-22-7-1-17(2-8-22)15-32-16-20-13-19(14-30-23(20)24(32)33)18-3-5-21(6-4-18)31-11-9-29-10-12-31/h1-8,13-14,29H,9-12,15-16H2
InChIKeyPIVHUOAAJMEEMK-UHFFFAOYSA-N
MW468.48 g/mol
LogP4.21
Rot. Bonds5

About 3-(4-piperazin-1-ylphenyl)-6-[[4-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one

3-(4-piperazin-1-ylphenyl)-6-[[4-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one (PubChem CID 58171992) has the molecular formula C25H23F3N4O2 and a molecular weight of 468.48 g/mol. Its IUPAC name is 3-(4-piperazin-1-ylphenyl)-6-[[4-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one.

Molecular Properties

Compound Name3-(4-piperazin-1-ylphenyl)-6-[[4-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one
PubChem CID58171992
Molecular FormulaC25H23F3N4O2
Molecular Weight468.48 g/mol
Exact Mass468.18
IUPAC Name3-(4-piperazin-1-ylphenyl)-6-[[4-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one
SMILESO=C1c2ncc(-c3ccc(N4CCNCC4)cc3)cc2CN1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H23F3N4O2/c26-25(27,28)34-22-7-1-17(2-8-22)15-32-16-20-13-19(14-30-23(20)24(32)33)18-3-5-21(6-4-18)31-11-9-29-10-12-31/h1-8,13-14,29H,9-12,15-16H2
InChIKeyPIVHUOAAJMEEMK-UHFFFAOYSA-N
XLogP4.21
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-piperazin-1-ylphenyl)-6-[[4-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one?
The IUPAC name of 3-(4-piperazin-1-ylphenyl)-6-[[4-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one (CID 58171992) is 3-(4-piperazin-1-ylphenyl)-6-[[4-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one.
What is the SMILES notation for 3-(4-piperazin-1-ylphenyl)-6-[[4-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one?
The canonical SMILES for 3-(4-piperazin-1-ylphenyl)-6-[[4-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one is O=C1c2ncc(-c3ccc(N4CCNCC4)cc3)cc2CN1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-(4-piperazin-1-ylphenyl)-6-[[4-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one?
The InChIKey is PIVHUOAAJMEEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O2/c26-25(27,28)34-22-7-1-17(2-8-22)15-32-16-20-13-19(14-30-23(20)24(32)33)18-3-5-21(6-4-18)31-11-9-29-10-12-31/h1-8,13-14,29H,9-12,15-16H2.
What are the key properties of 3-(4-piperazin-1-ylphenyl)-6-[[4-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one?
3-(4-piperazin-1-ylphenyl)-6-[[4-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one has a molecular weight of 468.48 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-piperazin-1-ylphenyl)-6-[[4-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one is sourced from PubChem (CID 58171992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).