2-[3-[3-amino-7-(1-propan-2-ylpyrazol-4-yl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one

C32H32FN7O2 — CID 122603911

IUPAC2-[3-[3-amino-7-(1-propan-2-ylpyrazol-4-yl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one
SMILESCC(C)n1cc(-c2cc(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)cc3c(N)n[nH]c23)cn1
InChIInChI=1S/C32H32FN7O2/c1-17(2)39-15-20(14-35-39)23-10-18(11-24-29(23)37-38-30(24)34)22-7-6-8-27(25(22)16-41)40-31(42)28-19(13-36-40)9-21(12-26(28)33)32(3,4)5/h6-15,17,41H,16H2,1-5H3,(H3,34,37,38)
InChIKeyPBIDBSBWVCMCOA-UHFFFAOYSA-N
MW565.65 g/mol
LogP5.88
Rot. Bonds5

About 2-[3-[3-amino-7-(1-propan-2-ylpyrazol-4-yl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one

2-[3-[3-amino-7-(1-propan-2-ylpyrazol-4-yl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one (PubChem CID 122603911) 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-4-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-4-yl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one
PubChem CID122603911
Molecular FormulaC32H32FN7O2
Molecular Weight565.65 g/mol
Exact Mass565.26
IUPAC Name2-[3-[3-amino-7-(1-propan-2-ylpyrazol-4-yl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one
SMILESCC(C)n1cc(-c2cc(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)cc3c(N)n[nH]c23)cn1
InChIInChI=1S/C32H32FN7O2/c1-17(2)39-15-20(14-35-39)23-10-18(11-24-29(23)37-38-30(24)34)22-7-6-8-27(25(22)16-41)40-31(42)28-19(13-36-40)9-21(12-26(28)33)32(3,4)5/h6-15,17,41H,16H2,1-5H3,(H3,34,37,38)
InChIKeyPBIDBSBWVCMCOA-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-4-yl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-amino-7-(1-propan-2-ylpyrazol-4-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-4-yl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one (CID 122603911) is 2-[3-[3-amino-7-(1-propan-2-ylpyrazol-4-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-4-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-4-yl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one is CC(C)n1cc(-c2cc(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)cc3c(N)n[nH]c23)cn1.
What is the InChIKey of 2-[3-[3-amino-7-(1-propan-2-ylpyrazol-4-yl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one?
The InChIKey is PBIDBSBWVCMCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN7O2/c1-17(2)39-15-20(14-35-39)23-10-18(11-24-29(23)37-38-30(24)34)22-7-6-8-27(25(22)16-41)40-31(42)28-19(13-36-40)9-21(12-26(28)33)32(3,4)5/h6-15,17,41H,16H2,1-5H3,(H3,34,37,38).
What are the key properties of 2-[3-[3-amino-7-(1-propan-2-ylpyrazol-4-yl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one?
2-[3-[3-amino-7-(1-propan-2-ylpyrazol-4-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-4-yl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one is sourced from PubChem (CID 122603911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).