6-tert-butyl-2-[3-[5-[[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one

C33H36FN7O5 — CID 66742482

IUPAC6-tert-butyl-2-[3-[5-[[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one
SMILESCn1nc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccn(C[C@@H]3COC(C)(C)O3)n2)c1=O
InChIInChI=1S/C33H36FN7O5/c1-32(2,3)20-12-19-15-35-41(31(44)29(19)24(34)13-20)27-9-7-8-22(23(27)17-42)25-14-26(30(43)39(6)37-25)36-28-10-11-40(38-28)16-21-18-45-33(4,5)46-21/h7-15,21,42H,16-18H2,1-6H3,(H,36,38)/t21-/m1/s1
InChIKeyPYGUZIHPDZFATD-OAQYLSRUSA-N
MW629.69 g/mol
LogP4.17
Rot. Bonds7

About 6-tert-butyl-2-[3-[5-[[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one

6-tert-butyl-2-[3-[5-[[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one (PubChem CID 66742482) has the molecular formula C33H36FN7O5 and a molecular weight of 629.69 g/mol. Its IUPAC name is 6-tert-butyl-2-[3-[5-[[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one.

Molecular Properties

Compound Name6-tert-butyl-2-[3-[5-[[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one
PubChem CID66742482
Molecular FormulaC33H36FN7O5
Molecular Weight629.69 g/mol
Exact Mass629.28
IUPAC Name6-tert-butyl-2-[3-[5-[[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one
SMILESCn1nc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccn(C[C@@H]3COC(C)(C)O3)n2)c1=O
InChIInChI=1S/C33H36FN7O5/c1-32(2,3)20-12-19-15-35-41(31(44)29(19)24(34)13-20)27-9-7-8-22(23(27)17-42)25-14-26(30(43)39(6)37-25)36-28-10-11-40(38-28)16-21-18-45-33(4,5)46-21/h7-15,21,42H,16-18H2,1-6H3,(H,36,38)/t21-/m1/s1
InChIKeyPYGUZIHPDZFATD-OAQYLSRUSA-N
XLogP4.17
TPSA138.32 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.69
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 6-tert-butyl-2-[3-[5-[[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[3-[5-[[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one?
The IUPAC name of 6-tert-butyl-2-[3-[5-[[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one (CID 66742482) is 6-tert-butyl-2-[3-[5-[[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one.
What is the SMILES notation for 6-tert-butyl-2-[3-[5-[[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one?
The canonical SMILES for 6-tert-butyl-2-[3-[5-[[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one is Cn1nc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccn(C[C@@H]3COC(C)(C)O3)n2)c1=O.
What is the InChIKey of 6-tert-butyl-2-[3-[5-[[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one?
The InChIKey is PYGUZIHPDZFATD-OAQYLSRUSA-N. The full InChI is InChI=1S/C33H36FN7O5/c1-32(2,3)20-12-19-15-35-41(31(44)29(19)24(34)13-20)27-9-7-8-22(23(27)17-42)25-14-26(30(43)39(6)37-25)36-28-10-11-40(38-28)16-21-18-45-33(4,5)46-21/h7-15,21,42H,16-18H2,1-6H3,(H,36,38)/t21-/m1/s1.
What are the key properties of 6-tert-butyl-2-[3-[5-[[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one?
6-tert-butyl-2-[3-[5-[[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one has a molecular weight of 629.69 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[3-[5-[[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one is sourced from PubChem (CID 66742482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).