4-[5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinolin-8-yl]-3-fluorobenzoic acid

C33H28F3N3O4 — CID 156879812

IUPAC4-[5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinolin-8-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2nc(C3CCOCC3)c(-c3ccc(F)c(F)c3)c3cc4cnn(C5CCCCO5)c4cc23)c(F)c1
InChIInChI=1S/C33H28F3N3O4/c34-25-7-5-19(14-27(25)36)30-23-13-21-17-37-39(29-3-1-2-10-43-29)28(21)16-24(23)32(38-31(30)18-8-11-42-12-9-18)22-6-4-20(33(40)41)15-26(22)35/h4-7,13-18,29H,1-3,8-12H2,(H,40,41)
InChIKeyNOTSSPOSTMPEAF-UHFFFAOYSA-N
MW587.60 g/mol
LogP7.63
Rot. Bonds5

About 4-[5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinolin-8-yl]-3-fluorobenzoic acid

4-[5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinolin-8-yl]-3-fluorobenzoic acid (PubChem CID 156879812) has the molecular formula C33H28F3N3O4 and a molecular weight of 587.60 g/mol. Its IUPAC name is 4-[5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinolin-8-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinolin-8-yl]-3-fluorobenzoic acid
PubChem CID156879812
Molecular FormulaC33H28F3N3O4
Molecular Weight587.60 g/mol
Exact Mass587.20
IUPAC Name4-[5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinolin-8-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2nc(C3CCOCC3)c(-c3ccc(F)c(F)c3)c3cc4cnn(C5CCCCO5)c4cc23)c(F)c1
InChIInChI=1S/C33H28F3N3O4/c34-25-7-5-19(14-27(25)36)30-23-13-21-17-37-39(29-3-1-2-10-43-29)28(21)16-24(23)32(38-31(30)18-8-11-42-12-9-18)22-6-4-20(33(40)41)15-26(22)35/h4-7,13-18,29H,1-3,8-12H2,(H,40,41)
InChIKeyNOTSSPOSTMPEAF-UHFFFAOYSA-N
XLogP7.63
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.60
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinolin-8-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinolin-8-yl]-3-fluorobenzoic acid (CID 156879812) is 4-[5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinolin-8-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinolin-8-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinolin-8-yl]-3-fluorobenzoic acid is O=C(O)c1ccc(-c2nc(C3CCOCC3)c(-c3ccc(F)c(F)c3)c3cc4cnn(C5CCCCO5)c4cc23)c(F)c1.
What is the InChIKey of 4-[5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinolin-8-yl]-3-fluorobenzoic acid?
The InChIKey is NOTSSPOSTMPEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F3N3O4/c34-25-7-5-19(14-27(25)36)30-23-13-21-17-37-39(29-3-1-2-10-43-29)28(21)16-24(23)32(38-31(30)18-8-11-42-12-9-18)22-6-4-20(33(40)41)15-26(22)35/h4-7,13-18,29H,1-3,8-12H2,(H,40,41).
What are the key properties of 4-[5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinolin-8-yl]-3-fluorobenzoic acid?
4-[5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinolin-8-yl]-3-fluorobenzoic acid has a molecular weight of 587.60 g/mol, XLogP of 7.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinolin-8-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 156879812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).