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

C27H26FN5O2 — CID 122603924

IUPAC2-[3-(3-amino-6-methyl-1H-indazol-5-yl)-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one
SMILESCc1cc2[nH]nc(N)c2cc1-c1cccc(-n2ncc3cc(C(C)(C)C)cc(F)c3c2=O)c1CO
InChIInChI=1S/C27H26FN5O2/c1-14-8-22-19(25(29)32-31-22)11-18(14)17-6-5-7-23(20(17)13-34)33-26(35)24-15(12-30-33)9-16(10-21(24)28)27(2,3)4/h5-12,34H,13H2,1-4H3,(H3,29,31,32)
InChIKeyUWLJBRGGXIOYRX-UHFFFAOYSA-N
MW471.54 g/mol
LogP4.75
Rot. Bonds3

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

2-[3-(3-amino-6-methyl-1H-indazol-5-yl)-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one (PubChem CID 122603924) has the molecular formula C27H26FN5O2 and a molecular weight of 471.54 g/mol. Its IUPAC name is 2-[3-(3-amino-6-methyl-1H-indazol-5-yl)-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one.

Molecular Properties

Compound Name2-[3-(3-amino-6-methyl-1H-indazol-5-yl)-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one
PubChem CID122603924
Molecular FormulaC27H26FN5O2
Molecular Weight471.54 g/mol
Exact Mass471.21
IUPAC Name2-[3-(3-amino-6-methyl-1H-indazol-5-yl)-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one
SMILESCc1cc2[nH]nc(N)c2cc1-c1cccc(-n2ncc3cc(C(C)(C)C)cc(F)c3c2=O)c1CO
InChIInChI=1S/C27H26FN5O2/c1-14-8-22-19(25(29)32-31-22)11-18(14)17-6-5-7-23(20(17)13-34)33-26(35)24-15(12-30-33)9-16(10-21(24)28)27(2,3)4/h5-12,34H,13H2,1-4H3,(H3,29,31,32)
InChIKeyUWLJBRGGXIOYRX-UHFFFAOYSA-N
XLogP4.75
TPSA109.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

6-(3-amino-1H-indazol-4-yl)-N-(2-fluoro-4-methylphenyl)naphthalene-1-carboxamide
CID 90644664
6-(3-amino-1H-indazol-4-yl)-N-(3-fluoro-4-methylphenyl)naphthalene-1-carboxamide
CID 90644667
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 17
CID 122603923
US10246457, Example 27
CID 145866055
ABT-869 acid metabolite A-849529
CID 49830673
US10246457, Example 21
CID 122603869

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-amino-6-methyl-1H-indazol-5-yl)-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one?
The IUPAC name of 2-[3-(3-amino-6-methyl-1H-indazol-5-yl)-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one (CID 122603924) is 2-[3-(3-amino-6-methyl-1H-indazol-5-yl)-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one.
What is the SMILES notation for 2-[3-(3-amino-6-methyl-1H-indazol-5-yl)-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one?
The canonical SMILES for 2-[3-(3-amino-6-methyl-1H-indazol-5-yl)-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one is Cc1cc2[nH]nc(N)c2cc1-c1cccc(-n2ncc3cc(C(C)(C)C)cc(F)c3c2=O)c1CO.
What is the InChIKey of 2-[3-(3-amino-6-methyl-1H-indazol-5-yl)-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one?
The InChIKey is UWLJBRGGXIOYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O2/c1-14-8-22-19(25(29)32-31-22)11-18(14)17-6-5-7-23(20(17)13-34)33-26(35)24-15(12-30-33)9-16(10-21(24)28)27(2,3)4/h5-12,34H,13H2,1-4H3,(H3,29,31,32).
What are the key properties of 2-[3-(3-amino-6-methyl-1H-indazol-5-yl)-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one?
2-[3-(3-amino-6-methyl-1H-indazol-5-yl)-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one has a molecular weight of 471.54 g/mol, XLogP of 4.75, 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-6-methyl-1H-indazol-5-yl)-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one is sourced from PubChem (CID 122603924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).