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

C27H25FN6O3 — CID 122603912

IUPAC3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1H-indazole-7-carboxamide
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-c4cc(C(N)=O)c5[nH]nc(N)c5c4)c3CO)ncc2c1
InChIInChI=1S/C27H25FN6O3/c1-27(2,3)15-7-14-11-31-34(26(37)22(14)20(28)10-15)21-6-4-5-16(19(21)12-35)13-8-17-23(32-33-24(17)29)18(9-13)25(30)36/h4-11,35H,12H2,1-3H3,(H2,30,36)(H3,29,32,33)
InChIKeyWYEFULDVWAKJFZ-UHFFFAOYSA-N
MW500.53 g/mol
LogP3.54
Rot. Bonds4

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

3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1H-indazole-7-carboxamide (PubChem CID 122603912) has the molecular formula C27H25FN6O3 and a molecular weight of 500.53 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-carboxamide.

Molecular Properties

Compound Name3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1H-indazole-7-carboxamide
PubChem CID122603912
Molecular FormulaC27H25FN6O3
Molecular Weight500.53 g/mol
Exact Mass500.20
IUPAC Name3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1H-indazole-7-carboxamide
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-c4cc(C(N)=O)c5[nH]nc(N)c5c4)c3CO)ncc2c1
InChIInChI=1S/C27H25FN6O3/c1-27(2,3)15-7-14-11-31-34(26(37)22(14)20(28)10-15)21-6-4-5-16(19(21)12-35)13-8-17-23(32-33-24(17)29)18(9-13)25(30)36/h4-11,35H,12H2,1-3H3,(H2,30,36)(H3,29,32,33)
InChIKeyWYEFULDVWAKJFZ-UHFFFAOYSA-N
XLogP3.54
TPSA152.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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-carboxamide?
The IUPAC name of 3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1H-indazole-7-carboxamide (CID 122603912) is 3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1H-indazole-7-carboxamide.
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-carboxamide?
The canonical SMILES for 3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1H-indazole-7-carboxamide is CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-c4cc(C(N)=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-carboxamide?
The InChIKey is WYEFULDVWAKJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O3/c1-27(2,3)15-7-14-11-31-34(26(37)22(14)20(28)10-15)21-6-4-5-16(19(21)12-35)13-8-17-23(32-33-24(17)29)18(9-13)25(30)36/h4-11,35H,12H2,1-3H3,(H2,30,36)(H3,29,32,33).
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-carboxamide?
3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1H-indazole-7-carboxamide has a molecular weight of 500.53 g/mol, XLogP of 3.54, 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-carboxamide is sourced from PubChem (CID 122603912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).