6-[[6-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]pyridine-3-carboxylic acid

C30H27FN6O5 — CID 66743157

IUPAC6-[[6-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]pyridine-3-carboxylic acid
SMILESCn1nc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccc(C(=O)O)cn2)c1=O
InChIInChI=1S/C30H27FN6O5/c1-30(2,3)18-10-17-14-33-37(28(40)26(17)21(31)11-18)24-7-5-6-19(20(24)15-38)22-12-23(27(39)36(4)35-22)34-25-9-8-16(13-32-25)29(41)42/h5-14,38H,15H2,1-4H3,(H,32,34)(H,41,42)
InChIKeySFUAWEOLCIKPST-UHFFFAOYSA-N
MW570.58 g/mol
LogP3.91
Rot. Bonds6

About 6-[[6-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]pyridine-3-carboxylic acid

6-[[6-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]pyridine-3-carboxylic acid (PubChem CID 66743157) has the molecular formula C30H27FN6O5 and a molecular weight of 570.58 g/mol. Its IUPAC name is 6-[[6-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[6-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]pyridine-3-carboxylic acid
PubChem CID66743157
Molecular FormulaC30H27FN6O5
Molecular Weight570.58 g/mol
Exact Mass570.20
IUPAC Name6-[[6-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]pyridine-3-carboxylic acid
SMILESCn1nc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccc(C(=O)O)cn2)c1=O
InChIInChI=1S/C30H27FN6O5/c1-30(2,3)18-10-17-14-33-37(28(40)26(17)21(31)11-18)24-7-5-6-19(20(24)15-38)22-12-23(27(39)36(4)35-22)34-25-9-8-16(13-32-25)29(41)42/h5-14,38H,15H2,1-4H3,(H,32,34)(H,41,42)
InChIKeySFUAWEOLCIKPST-UHFFFAOYSA-N
XLogP3.91
TPSA152.23 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.58
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 6-[[6-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[6-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[6-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]pyridine-3-carboxylic acid (CID 66743157) is 6-[[6-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[6-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[6-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]pyridine-3-carboxylic acid is Cn1nc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccc(C(=O)O)cn2)c1=O.
What is the InChIKey of 6-[[6-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]pyridine-3-carboxylic acid?
The InChIKey is SFUAWEOLCIKPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN6O5/c1-30(2,3)18-10-17-14-33-37(28(40)26(17)21(31)11-18)24-7-5-6-19(20(24)15-38)22-12-23(27(39)36(4)35-22)34-25-9-8-16(13-32-25)29(41)42/h5-14,38H,15H2,1-4H3,(H,32,34)(H,41,42).
What are the key properties of 6-[[6-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]pyridine-3-carboxylic acid?
6-[[6-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]pyridine-3-carboxylic acid has a molecular weight of 570.58 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 66743157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).