3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1H-indazole-7-carboxylic acid

C27H24FN5O4 — CID 122603890

IUPAC3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1H-indazole-7-carboxylic acid
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-c4cc(C(=O)O)c5[nH]nc(N)c5c4)c3CO)ncc2c1
InChIInChI=1S/C27H24FN5O4/c1-27(2,3)15-7-14-11-30-33(25(35)22(14)20(28)10-15)21-6-4-5-16(19(21)12-34)13-8-17-23(31-32-24(17)29)18(9-13)26(36)37/h4-11,34H,12H2,1-3H3,(H,36,37)(H3,29,31,32)
InChIKeyNRIQNUTYFXELFD-UHFFFAOYSA-N
MW501.52 g/mol
LogP4.14
Rot. Bonds4

About 3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1H-indazole-7-carboxylic acid

3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1H-indazole-7-carboxylic acid (PubChem CID 122603890) has the molecular formula C27H24FN5O4 and a molecular weight of 501.52 g/mol. Its IUPAC name is 3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1H-indazole-7-carboxylic acid.

Molecular Properties

Compound Name3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1H-indazole-7-carboxylic acid
PubChem CID122603890
Molecular FormulaC27H24FN5O4
Molecular Weight501.52 g/mol
Exact Mass501.18
IUPAC Name3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1H-indazole-7-carboxylic acid
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-c4cc(C(=O)O)c5[nH]nc(N)c5c4)c3CO)ncc2c1
InChIInChI=1S/C27H24FN5O4/c1-27(2,3)15-7-14-11-30-33(25(35)22(14)20(28)10-15)21-6-4-5-16(19(21)12-34)13-8-17-23(31-32-24(17)29)18(9-13)26(36)37/h4-11,34H,12H2,1-3H3,(H,36,37)(H3,29,31,32)
InChIKeyNRIQNUTYFXELFD-UHFFFAOYSA-N
XLogP4.14
TPSA147.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.52
LogP ≤ 54.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1H-indazole-7-carboxylic acid with MolForge

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Related Compounds

2-(3-(3H-benzo[e]indazol-7-yl)propanamido)benzoic acid
CID 11646179
US10246457, Example 9
CID 122603862
US10246457, Example 11
CID 122603867
US10246457, Example 16
CID 122603893
US10246457, Example 6
CID 122603911
US10246457, Example 3
CID 122603912
US10246457, Example 17
CID 122603923
US10246457, Example 5
CID 122603881
US10246457, Example 4
CID 122603883
US10246457, Example 20
CID 122603894
US10246457, Example 2
CID 122603924
US10246457, Example 14
CID 122603966

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1H-indazole-7-carboxylic acid?
The IUPAC name of 3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1H-indazole-7-carboxylic acid (CID 122603890) is 3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1H-indazole-7-carboxylic acid.
What is the SMILES notation for 3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1H-indazole-7-carboxylic acid?
The canonical SMILES for 3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1H-indazole-7-carboxylic acid is CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-c4cc(C(=O)O)c5[nH]nc(N)c5c4)c3CO)ncc2c1.
What is the InChIKey of 3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1H-indazole-7-carboxylic acid?
The InChIKey is NRIQNUTYFXELFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O4/c1-27(2,3)15-7-14-11-30-33(25(35)22(14)20(28)10-15)21-6-4-5-16(19(21)12-34)13-8-17-23(31-32-24(17)29)18(9-13)26(36)37/h4-11,34H,12H2,1-3H3,(H,36,37)(H3,29,31,32).
What are the key properties of 3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1H-indazole-7-carboxylic acid?
3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1H-indazole-7-carboxylic acid has a molecular weight of 501.52 g/mol, XLogP of 4.14, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1H-indazole-7-carboxylic acid is sourced from PubChem (CID 122603890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).