6-tert-butyl-2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one

C29H28F3N7O3 — CID 46909092

IUPAC6-tert-butyl-2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one
SMILESCn1cc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)nc(Nc2cnn(CC(F)F)c2)c1=O
InChIInChI=1S/C29H28F3N7O3/c1-29(2,3)17-8-16-10-34-39(27(41)25(16)21(30)9-17)23-7-5-6-19(20(23)15-40)22-13-37(4)28(42)26(36-22)35-18-11-33-38(12-18)14-24(31)32/h5-13,24,40H,14-15H2,1-4H3,(H,35,36)
InChIKeyLMGDYHJABUATSM-UHFFFAOYSA-N
MW579.58 g/mol
LogP4.28
Rot. Bonds7

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

6-tert-butyl-2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one (PubChem CID 46909092) has the molecular formula C29H28F3N7O3 and a molecular weight of 579.58 g/mol. Its IUPAC name is 6-tert-butyl-2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one.

Molecular Properties

Compound Name6-tert-butyl-2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one
PubChem CID46909092
Molecular FormulaC29H28F3N7O3
Molecular Weight579.58 g/mol
Exact Mass579.22
IUPAC Name6-tert-butyl-2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one
SMILESCn1cc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)nc(Nc2cnn(CC(F)F)c2)c1=O
InChIInChI=1S/C29H28F3N7O3/c1-29(2,3)17-8-16-10-34-39(27(41)25(16)21(30)9-17)23-7-5-6-19(20(23)15-40)22-13-37(4)28(42)26(36-22)35-18-11-33-38(12-18)14-24(31)32/h5-13,24,40H,14-15H2,1-4H3,(H,35,36)
InChIKeyLMGDYHJABUATSM-UHFFFAOYSA-N
XLogP4.28
TPSA119.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.58
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one?
The IUPAC name of 6-tert-butyl-2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one (CID 46909092) is 6-tert-butyl-2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one.
What is the SMILES notation for 6-tert-butyl-2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one?
The canonical SMILES for 6-tert-butyl-2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one is Cn1cc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)nc(Nc2cnn(CC(F)F)c2)c1=O.
What is the InChIKey of 6-tert-butyl-2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one?
The InChIKey is LMGDYHJABUATSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N7O3/c1-29(2,3)17-8-16-10-34-39(27(41)25(16)21(30)9-17)23-7-5-6-19(20(23)15-40)22-13-37(4)28(42)26(36-22)35-18-11-33-38(12-18)14-24(31)32/h5-13,24,40H,14-15H2,1-4H3,(H,35,36).
What are the key properties of 6-tert-butyl-2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one?
6-tert-butyl-2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one has a molecular weight of 579.58 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one is sourced from PubChem (CID 46909092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).