2-[3-[3-amino-7-(1-propan-2-ylpyrazol-3-yl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one

C32H32FN7O2 — CID 122603923

IUPAC2-[3-[3-amino-7-(1-propan-2-ylpyrazol-3-yl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one
SMILESCC(C)n1ccc(-c2cc(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)cc3c(N)n[nH]c23)n1
InChIInChI=1S/C32H32FN7O2/c1-17(2)39-10-9-26(38-39)22-12-18(13-23-29(22)36-37-30(23)34)21-7-6-8-27(24(21)16-41)40-31(42)28-19(15-35-40)11-20(14-25(28)33)32(3,4)5/h6-15,17,41H,16H2,1-5H3,(H3,34,36,37)
InChIKeyTWUFVMDUEYZXEF-UHFFFAOYSA-N
MW565.65 g/mol
LogP5.88
Rot. Bonds5

About 2-[3-[3-amino-7-(1-propan-2-ylpyrazol-3-yl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one

2-[3-[3-amino-7-(1-propan-2-ylpyrazol-3-yl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one (PubChem CID 122603923) has the molecular formula C32H32FN7O2 and a molecular weight of 565.65 g/mol. Its IUPAC name is 2-[3-[3-amino-7-(1-propan-2-ylpyrazol-3-yl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one.

Molecular Properties

Compound Name2-[3-[3-amino-7-(1-propan-2-ylpyrazol-3-yl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one
PubChem CID122603923
Molecular FormulaC32H32FN7O2
Molecular Weight565.65 g/mol
Exact Mass565.26
IUPAC Name2-[3-[3-amino-7-(1-propan-2-ylpyrazol-3-yl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one
SMILESCC(C)n1ccc(-c2cc(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)cc3c(N)n[nH]c23)n1
InChIInChI=1S/C32H32FN7O2/c1-17(2)39-10-9-26(38-39)22-12-18(13-23-29(22)36-37-30(23)34)21-7-6-8-27(24(21)16-41)40-31(42)28-19(15-35-40)11-20(14-25(28)33)32(3,4)5/h6-15,17,41H,16H2,1-5H3,(H3,34,36,37)
InChIKeyTWUFVMDUEYZXEF-UHFFFAOYSA-N
XLogP5.88
TPSA127.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.65
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[3-[3-amino-7-(1-propan-2-ylpyrazol-3-yl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one with MolForge

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Related Compounds

US10246457, Example 9
CID 122603862
US10246457, Example 11
CID 122603867
US10246457, Example 1
CID 122603890
US10246457, Example 16
CID 122603893
US10246457, Example 6
CID 122603911
US10246457, Example 3
CID 122603912
US10246457, Example 22
CID 145866050
US10246457, Example 23
CID 145866051
US10246457, Example 24
CID 145866052
US10246457, Example 25
CID 145866053
US10246457, Example 26
CID 145866054
US10246457, Example 27
CID 145866055

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-amino-7-(1-propan-2-ylpyrazol-3-yl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one?
The IUPAC name of 2-[3-[3-amino-7-(1-propan-2-ylpyrazol-3-yl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one (CID 122603923) is 2-[3-[3-amino-7-(1-propan-2-ylpyrazol-3-yl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one.
What is the SMILES notation for 2-[3-[3-amino-7-(1-propan-2-ylpyrazol-3-yl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one?
The canonical SMILES for 2-[3-[3-amino-7-(1-propan-2-ylpyrazol-3-yl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one is CC(C)n1ccc(-c2cc(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)cc3c(N)n[nH]c23)n1.
What is the InChIKey of 2-[3-[3-amino-7-(1-propan-2-ylpyrazol-3-yl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one?
The InChIKey is TWUFVMDUEYZXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN7O2/c1-17(2)39-10-9-26(38-39)22-12-18(13-23-29(22)36-37-30(23)34)21-7-6-8-27(24(21)16-41)40-31(42)28-19(15-35-40)11-20(14-25(28)33)32(3,4)5/h6-15,17,41H,16H2,1-5H3,(H3,34,36,37).
What are the key properties of 2-[3-[3-amino-7-(1-propan-2-ylpyrazol-3-yl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one?
2-[3-[3-amino-7-(1-propan-2-ylpyrazol-3-yl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one has a molecular weight of 565.65 g/mol, XLogP of 5.88, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-amino-7-(1-propan-2-ylpyrazol-3-yl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one is sourced from PubChem (CID 122603923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).