6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one

C31H34FN7O4 — CID 56656508

IUPAC6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one
SMILESCn1nc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccn(CC(C)(C)O)n2)c1=O
InChIInChI=1S/C31H34FN7O4/c1-30(2,3)19-12-18-15-33-39(29(42)27(18)22(32)13-19)25-9-7-8-20(21(25)16-40)23-14-24(28(41)37(6)35-23)34-26-10-11-38(36-26)17-31(4,5)43/h7-15,40,43H,16-17H2,1-6H3,(H,34,36)
InChIKeyQZGRUZREHAFGBU-UHFFFAOYSA-N
MW587.66 g/mol
LogP3.79
Rot. Bonds7

About 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one

6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one (PubChem CID 56656508) has the molecular formula C31H34FN7O4 and a molecular weight of 587.66 g/mol. Its IUPAC name is 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one.

Molecular Properties

Compound Name6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one
PubChem CID56656508
Molecular FormulaC31H34FN7O4
Molecular Weight587.66 g/mol
Exact Mass587.27
IUPAC Name6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one
SMILESCn1nc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccn(CC(C)(C)O)n2)c1=O
InChIInChI=1S/C31H34FN7O4/c1-30(2,3)19-12-18-15-33-39(29(42)27(18)22(32)13-19)25-9-7-8-20(21(25)16-40)23-14-24(28(41)37(6)35-23)34-26-10-11-38(36-26)17-31(4,5)43/h7-15,40,43H,16-17H2,1-6H3,(H,34,36)
InChIKeyQZGRUZREHAFGBU-UHFFFAOYSA-N
XLogP3.79
TPSA140.09 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.66
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one?
The IUPAC name of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one (CID 56656508) is 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one.
What is the SMILES notation for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one?
The canonical SMILES for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one is Cn1nc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccn(CC(C)(C)O)n2)c1=O.
What is the InChIKey of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one?
The InChIKey is QZGRUZREHAFGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN7O4/c1-30(2,3)19-12-18-15-33-39(29(42)27(18)22(32)13-19)25-9-7-8-20(21(25)16-40)23-14-24(28(41)37(6)35-23)34-26-10-11-38(36-26)17-31(4,5)43/h7-15,40,43H,16-17H2,1-6H3,(H,34,36).
What are the key properties of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one?
6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one has a molecular weight of 587.66 g/mol, XLogP of 3.79, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one is sourced from PubChem (CID 56656508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).