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

C30H28FN7O2 — CID 122603862

IUPAC2-[3-[3-amino-7-(1-methylpyrazol-4-yl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one
SMILESCn1cc(-c2cc(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)cc3c(N)n[nH]c23)cn1
InChIInChI=1S/C30H28FN7O2/c1-30(2,3)19-8-17-12-34-38(29(40)26(17)24(31)11-19)25-7-5-6-20(23(25)15-39)16-9-21(18-13-33-37(4)14-18)27-22(10-16)28(32)36-35-27/h5-14,39H,15H2,1-4H3,(H3,32,35,36)
InChIKeyAEAGPFXCSWTPSP-UHFFFAOYSA-N
MW537.60 g/mol
LogP4.84
Rot. Bonds4

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

2-[3-[3-amino-7-(1-methylpyrazol-4-yl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one (PubChem CID 122603862) has the molecular formula C30H28FN7O2 and a molecular weight of 537.60 g/mol. Its IUPAC name is 2-[3-[3-amino-7-(1-methylpyrazol-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-methylpyrazol-4-yl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one
PubChem CID122603862
Molecular FormulaC30H28FN7O2
Molecular Weight537.60 g/mol
Exact Mass537.23
IUPAC Name2-[3-[3-amino-7-(1-methylpyrazol-4-yl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one
SMILESCn1cc(-c2cc(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)cc3c(N)n[nH]c23)cn1
InChIInChI=1S/C30H28FN7O2/c1-30(2,3)19-8-17-12-34-38(29(40)26(17)24(31)11-19)25-7-5-6-20(23(25)15-39)16-9-21(18-13-33-37(4)14-18)27-22(10-16)28(32)36-35-27/h5-14,39H,15H2,1-4H3,(H3,32,35,36)
InChIKeyAEAGPFXCSWTPSP-UHFFFAOYSA-N
XLogP4.84
TPSA127.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.60
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-amino-7-(1-methylpyrazol-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-methylpyrazol-4-yl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one (CID 122603862) is 2-[3-[3-amino-7-(1-methylpyrazol-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-methylpyrazol-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-methylpyrazol-4-yl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one is Cn1cc(-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-methylpyrazol-4-yl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one?
The InChIKey is AEAGPFXCSWTPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN7O2/c1-30(2,3)19-8-17-12-34-38(29(40)26(17)24(31)11-19)25-7-5-6-20(23(25)15-39)16-9-21(18-13-33-37(4)14-18)27-22(10-16)28(32)36-35-27/h5-14,39H,15H2,1-4H3,(H3,32,35,36).
What are the key properties of 2-[3-[3-amino-7-(1-methylpyrazol-4-yl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one?
2-[3-[3-amino-7-(1-methylpyrazol-4-yl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one has a molecular weight of 537.60 g/mol, XLogP of 4.84, 4 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-methylpyrazol-4-yl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one is sourced from PubChem (CID 122603862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).