[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[(1-ethylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate

C31H32FN7O4 — CID 86684027

IUPAC[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[(1-ethylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate
SMILESCCn1ccc(Nc2cc(-c3ccnc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3COC(C)=O)cn(C)c2=O)n1
InChIInChI=1S/C31H32FN7O4/c1-7-38-11-9-26(36-38)35-25-13-20(16-37(6)29(25)41)22-8-10-33-28(23(22)17-43-18(2)40)39-30(42)27-19(15-34-39)12-21(14-24(27)32)31(3,4)5/h8-16H,7,17H2,1-6H3,(H,35,36)
InChIKeyGMJRURHSLRPQNO-UHFFFAOYSA-N
MW585.64 g/mol
LogP4.61
Rot. Bonds7

About [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[(1-ethylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate

[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[(1-ethylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate (PubChem CID 86684027) has the molecular formula C31H32FN7O4 and a molecular weight of 585.64 g/mol. Its IUPAC name is [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[(1-ethylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate.

Molecular Properties

Compound Name[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[(1-ethylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate
PubChem CID86684027
Molecular FormulaC31H32FN7O4
Molecular Weight585.64 g/mol
Exact Mass585.25
IUPAC Name[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[(1-ethylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate
SMILESCCn1ccc(Nc2cc(-c3ccnc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3COC(C)=O)cn(C)c2=O)n1
InChIInChI=1S/C31H32FN7O4/c1-7-38-11-9-26(36-38)35-25-13-20(16-37(6)29(25)41)22-8-10-33-28(23(22)17-43-18(2)40)39-30(42)27-19(15-34-39)12-21(14-24(27)32)31(3,4)5/h8-16H,7,17H2,1-6H3,(H,35,36)
InChIKeyGMJRURHSLRPQNO-UHFFFAOYSA-N
XLogP4.61
TPSA125.93 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.64
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[(1-ethylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[(1-ethylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate?
The IUPAC name of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[(1-ethylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate (CID 86684027) is [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[(1-ethylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate.
What is the SMILES notation for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[(1-ethylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate?
The canonical SMILES for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[(1-ethylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate is CCn1ccc(Nc2cc(-c3ccnc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3COC(C)=O)cn(C)c2=O)n1.
What is the InChIKey of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[(1-ethylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate?
The InChIKey is GMJRURHSLRPQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN7O4/c1-7-38-11-9-26(36-38)35-25-13-20(16-37(6)29(25)41)22-8-10-33-28(23(22)17-43-18(2)40)39-30(42)27-19(15-34-39)12-21(14-24(27)32)31(3,4)5/h8-16H,7,17H2,1-6H3,(H,35,36).
What are the key properties of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[(1-ethylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate?
[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[(1-ethylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate has a molecular weight of 585.64 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[(1-ethylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate is sourced from PubChem (CID 86684027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).