5-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-2-(oxan-4-yl)-3H-isoindol-1-one

C32H32F2N4O5 — CID 86722846

IUPAC5-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-2-(oxan-4-yl)-3H-isoindol-1-one
SMILESCOc1cc(OC)c(F)c(-c2cc3c(cn2)c(-c2ccc4c(c2)CN(C2CCOCC2)C4=O)nn3C2CCCCO2)c1F
InChIInChI=1S/C32H32F2N4O5/c1-40-25-15-26(41-2)30(34)28(29(25)33)23-14-24-22(16-35-23)31(36-38(24)27-5-3-4-10-43-27)18-6-7-21-19(13-18)17-37(32(21)39)20-8-11-42-12-9-20/h6-7,13-16,20,27H,3-5,8-12,17H2,1-2H3
InChIKeyVIPRFLBANKKJHB-UHFFFAOYSA-N
MW590.63 g/mol
LogP5.89
Rot. Bonds6

About 5-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-2-(oxan-4-yl)-3H-isoindol-1-one

5-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-2-(oxan-4-yl)-3H-isoindol-1-one (PubChem CID 86722846) has the molecular formula C32H32F2N4O5 and a molecular weight of 590.63 g/mol. Its IUPAC name is 5-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-2-(oxan-4-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-2-(oxan-4-yl)-3H-isoindol-1-one
PubChem CID86722846
Molecular FormulaC32H32F2N4O5
Molecular Weight590.63 g/mol
Exact Mass590.23
IUPAC Name5-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-2-(oxan-4-yl)-3H-isoindol-1-one
SMILESCOc1cc(OC)c(F)c(-c2cc3c(cn2)c(-c2ccc4c(c2)CN(C2CCOCC2)C4=O)nn3C2CCCCO2)c1F
InChIInChI=1S/C32H32F2N4O5/c1-40-25-15-26(41-2)30(34)28(29(25)33)23-14-24-22(16-35-23)31(36-38(24)27-5-3-4-10-43-27)18-6-7-21-19(13-18)17-37(32(21)39)20-8-11-42-12-9-20/h6-7,13-16,20,27H,3-5,8-12,17H2,1-2H3
InChIKeyVIPRFLBANKKJHB-UHFFFAOYSA-N
XLogP5.89
TPSA87.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.63
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-2-(oxan-4-yl)-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-2-(oxan-4-yl)-3H-isoindol-1-one?
The IUPAC name of 5-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-2-(oxan-4-yl)-3H-isoindol-1-one (CID 86722846) is 5-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-2-(oxan-4-yl)-3H-isoindol-1-one.
What is the SMILES notation for 5-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-2-(oxan-4-yl)-3H-isoindol-1-one?
The canonical SMILES for 5-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-2-(oxan-4-yl)-3H-isoindol-1-one is COc1cc(OC)c(F)c(-c2cc3c(cn2)c(-c2ccc4c(c2)CN(C2CCOCC2)C4=O)nn3C2CCCCO2)c1F.
What is the InChIKey of 5-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-2-(oxan-4-yl)-3H-isoindol-1-one?
The InChIKey is VIPRFLBANKKJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2N4O5/c1-40-25-15-26(41-2)30(34)28(29(25)33)23-14-24-22(16-35-23)31(36-38(24)27-5-3-4-10-43-27)18-6-7-21-19(13-18)17-37(32(21)39)20-8-11-42-12-9-20/h6-7,13-16,20,27H,3-5,8-12,17H2,1-2H3.
What are the key properties of 5-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-2-(oxan-4-yl)-3H-isoindol-1-one?
5-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-2-(oxan-4-yl)-3H-isoindol-1-one has a molecular weight of 590.63 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-2-(oxan-4-yl)-3H-isoindol-1-one is sourced from PubChem (CID 86722846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).