6-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]pyridine-3-carboxylic acid

C31H28FN5O5 — CID 46909098

IUPAC6-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]pyridine-3-carboxylic acid
SMILESCn1cc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccc(C(=O)O)cn2)c1=O
InChIInChI=1S/C31H28FN5O5/c1-31(2,3)20-10-18-14-34-37(29(40)27(18)23(32)12-20)25-7-5-6-21(22(25)16-38)19-11-24(28(39)36(4)15-19)35-26-9-8-17(13-33-26)30(41)42/h5-15,38H,16H2,1-4H3,(H,33,35)(H,41,42)
InChIKeyIHVTVTMCLLKOJN-UHFFFAOYSA-N
MW569.59 g/mol
LogP4.52
Rot. Bonds6

About 6-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]pyridine-3-carboxylic acid

6-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]pyridine-3-carboxylic acid (PubChem CID 46909098) has the molecular formula C31H28FN5O5 and a molecular weight of 569.59 g/mol. Its IUPAC name is 6-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]pyridine-3-carboxylic acid
PubChem CID46909098
Molecular FormulaC31H28FN5O5
Molecular Weight569.59 g/mol
Exact Mass569.21
IUPAC Name6-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]pyridine-3-carboxylic acid
SMILESCn1cc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccc(C(=O)O)cn2)c1=O
InChIInChI=1S/C31H28FN5O5/c1-31(2,3)20-10-18-14-34-37(29(40)27(18)23(32)12-20)25-7-5-6-21(22(25)16-38)19-11-24(28(39)36(4)15-19)35-26-9-8-17(13-33-26)30(41)42/h5-15,38H,16H2,1-4H3,(H,33,35)(H,41,42)
InChIKeyIHVTVTMCLLKOJN-UHFFFAOYSA-N
XLogP4.52
TPSA139.34 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.59
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]pyridine-3-carboxylic acid (CID 46909098) is 6-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]pyridine-3-carboxylic acid is Cn1cc(-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-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]pyridine-3-carboxylic acid?
The InChIKey is IHVTVTMCLLKOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN5O5/c1-31(2,3)20-10-18-14-34-37(29(40)27(18)23(32)12-20)25-7-5-6-21(22(25)16-38)19-11-24(28(39)36(4)15-19)35-26-9-8-17(13-33-26)30(41)42/h5-15,38H,16H2,1-4H3,(H,33,35)(H,41,42).
What are the key properties of 6-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]pyridine-3-carboxylic acid?
6-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]pyridine-3-carboxylic acid has a molecular weight of 569.59 g/mol, XLogP of 4.52, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 46909098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).