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

C32H29FN6O2 — CID 122603878

IUPAC2-[3-[3-amino-1-(pyridin-4-ylmethyl)indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-c4ccc5c(c4)c(N)nn5Cc4ccncc4)c3CO)ncc2c1
InChIInChI=1S/C32H29FN6O2/c1-32(2,3)22-13-21-16-36-39(31(41)29(21)26(33)15-22)28-6-4-5-23(25(28)18-40)20-7-8-27-24(14-20)30(34)37-38(27)17-19-9-11-35-12-10-19/h4-16,40H,17-18H2,1-3H3,(H2,34,37)
InChIKeyPUTJKWPFDZLMIX-UHFFFAOYSA-N
MW548.62 g/mol
LogP5.36
Rot. Bonds5

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

2-[3-[3-amino-1-(pyridin-4-ylmethyl)indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one (PubChem CID 122603878) has the molecular formula C32H29FN6O2 and a molecular weight of 548.62 g/mol. Its IUPAC name is 2-[3-[3-amino-1-(pyridin-4-ylmethyl)indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one.

Molecular Properties

Compound Name2-[3-[3-amino-1-(pyridin-4-ylmethyl)indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one
PubChem CID122603878
Molecular FormulaC32H29FN6O2
Molecular Weight548.62 g/mol
Exact Mass548.23
IUPAC Name2-[3-[3-amino-1-(pyridin-4-ylmethyl)indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-c4ccc5c(c4)c(N)nn5Cc4ccncc4)c3CO)ncc2c1
InChIInChI=1S/C32H29FN6O2/c1-32(2,3)22-13-21-16-36-39(31(41)29(21)26(33)15-22)28-6-4-5-23(25(28)18-40)20-7-8-27-24(14-20)30(34)37-38(27)17-19-9-11-35-12-10-19/h4-16,40H,17-18H2,1-3H3,(H2,34,37)
InChIKeyPUTJKWPFDZLMIX-UHFFFAOYSA-N
XLogP5.36
TPSA111.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.62
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-amino-1-(pyridin-4-ylmethyl)indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one?
The IUPAC name of 2-[3-[3-amino-1-(pyridin-4-ylmethyl)indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one (CID 122603878) is 2-[3-[3-amino-1-(pyridin-4-ylmethyl)indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one.
What is the SMILES notation for 2-[3-[3-amino-1-(pyridin-4-ylmethyl)indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one?
The canonical SMILES for 2-[3-[3-amino-1-(pyridin-4-ylmethyl)indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one is CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-c4ccc5c(c4)c(N)nn5Cc4ccncc4)c3CO)ncc2c1.
What is the InChIKey of 2-[3-[3-amino-1-(pyridin-4-ylmethyl)indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one?
The InChIKey is PUTJKWPFDZLMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN6O2/c1-32(2,3)22-13-21-16-36-39(31(41)29(21)26(33)15-22)28-6-4-5-23(25(28)18-40)20-7-8-27-24(14-20)30(34)37-38(27)17-19-9-11-35-12-10-19/h4-16,40H,17-18H2,1-3H3,(H2,34,37).
What are the key properties of 2-[3-[3-amino-1-(pyridin-4-ylmethyl)indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one?
2-[3-[3-amino-1-(pyridin-4-ylmethyl)indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one has a molecular weight of 548.62 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-amino-1-(pyridin-4-ylmethyl)indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one is sourced from PubChem (CID 122603878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).