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

C27H23F4N5O2 — CID 122603883

IUPAC2-[3-[3-amino-7-(trifluoromethyl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-c4cc(C(F)(F)F)c5[nH]nc(N)c5c4)c3CO)ncc2c1
InChIInChI=1S/C27H23F4N5O2/c1-26(2,3)15-7-14-11-33-36(25(38)22(14)20(28)10-15)21-6-4-5-16(18(21)12-37)13-8-17-23(34-35-24(17)32)19(9-13)27(29,30)31/h4-11,37H,12H2,1-3H3,(H3,32,34,35)
InChIKeyQTNXLJKKUDKSRV-UHFFFAOYSA-N
MW525.51 g/mol
LogP5.46
Rot. Bonds3

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

2-[3-[3-amino-7-(trifluoromethyl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one (PubChem CID 122603883) has the molecular formula C27H23F4N5O2 and a molecular weight of 525.51 g/mol. Its IUPAC name is 2-[3-[3-amino-7-(trifluoromethyl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one.

Molecular Properties

Compound Name2-[3-[3-amino-7-(trifluoromethyl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one
PubChem CID122603883
Molecular FormulaC27H23F4N5O2
Molecular Weight525.51 g/mol
Exact Mass525.18
IUPAC Name2-[3-[3-amino-7-(trifluoromethyl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-c4cc(C(F)(F)F)c5[nH]nc(N)c5c4)c3CO)ncc2c1
InChIInChI=1S/C27H23F4N5O2/c1-26(2,3)15-7-14-11-33-36(25(38)22(14)20(28)10-15)21-6-4-5-16(18(21)12-37)13-8-17-23(34-35-24(17)32)19(9-13)27(29,30)31/h4-11,37H,12H2,1-3H3,(H3,32,34,35)
InChIKeyQTNXLJKKUDKSRV-UHFFFAOYSA-N
XLogP5.46
TPSA109.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.51
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-amino-7-(trifluoromethyl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one?
The IUPAC name of 2-[3-[3-amino-7-(trifluoromethyl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one (CID 122603883) is 2-[3-[3-amino-7-(trifluoromethyl)-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-(trifluoromethyl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one?
The canonical SMILES for 2-[3-[3-amino-7-(trifluoromethyl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one is CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-c4cc(C(F)(F)F)c5[nH]nc(N)c5c4)c3CO)ncc2c1.
What is the InChIKey of 2-[3-[3-amino-7-(trifluoromethyl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one?
The InChIKey is QTNXLJKKUDKSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4N5O2/c1-26(2,3)15-7-14-11-33-36(25(38)22(14)20(28)10-15)21-6-4-5-16(18(21)12-37)13-8-17-23(34-35-24(17)32)19(9-13)27(29,30)31/h4-11,37H,12H2,1-3H3,(H3,32,34,35).
What are the key properties of 2-[3-[3-amino-7-(trifluoromethyl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one?
2-[3-[3-amino-7-(trifluoromethyl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one has a molecular weight of 525.51 g/mol, XLogP of 5.46, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-amino-7-(trifluoromethyl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one is sourced from PubChem (CID 122603883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).