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

C34H34FN5O5 — CID 46908804

IUPAC2-[6-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-2-methylpropanoic acid
SMILESCn1cc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccc(C(C)(C)C(=O)O)cn2)c1=O
InChIInChI=1S/C34H34FN5O5/c1-33(2,3)22-12-19-15-37-40(31(43)29(19)25(35)14-22)27-9-7-8-23(24(27)18-41)20-13-26(30(42)39(6)17-20)38-28-11-10-21(16-36-28)34(4,5)32(44)45/h7-17,41H,18H2,1-6H3,(H,36,38)(H,44,45)
InChIKeyXMSBDFLLYGLTCS-UHFFFAOYSA-N
MW611.67 g/mol
LogP5.18
Rot. Bonds7

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

2-[6-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-2-methylpropanoic acid (PubChem CID 46908804) has the molecular formula C34H34FN5O5 and a molecular weight of 611.67 g/mol. Its IUPAC name is 2-[6-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[6-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-2-methylpropanoic acid
PubChem CID46908804
Molecular FormulaC34H34FN5O5
Molecular Weight611.67 g/mol
Exact Mass611.25
IUPAC Name2-[6-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-2-methylpropanoic acid
SMILESCn1cc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccc(C(C)(C)C(=O)O)cn2)c1=O
InChIInChI=1S/C34H34FN5O5/c1-33(2,3)22-12-19-15-37-40(31(43)29(19)25(35)14-22)27-9-7-8-23(24(27)18-41)20-13-26(30(42)39(6)17-20)38-28-11-10-21(16-36-28)34(4,5)32(44)45/h7-17,41H,18H2,1-6H3,(H,36,38)(H,44,45)
InChIKeyXMSBDFLLYGLTCS-UHFFFAOYSA-N
XLogP5.18
TPSA139.34 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.67
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[6-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-2-methylpropanoic acid?
The IUPAC name of 2-[6-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-2-methylpropanoic acid (CID 46908804) is 2-[6-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[6-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[6-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-2-methylpropanoic acid is Cn1cc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccc(C(C)(C)C(=O)O)cn2)c1=O.
What is the InChIKey of 2-[6-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-2-methylpropanoic acid?
The InChIKey is XMSBDFLLYGLTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN5O5/c1-33(2,3)22-12-19-15-37-40(31(43)29(19)25(35)14-22)27-9-7-8-23(24(27)18-41)20-13-26(30(42)39(6)17-20)38-28-11-10-21(16-36-28)34(4,5)32(44)45/h7-17,41H,18H2,1-6H3,(H,36,38)(H,44,45).
What are the key properties of 2-[6-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-2-methylpropanoic acid?
2-[6-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-2-methylpropanoic acid has a molecular weight of 611.67 g/mol, XLogP of 5.18, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-2-methylpropanoic acid is sourced from PubChem (CID 46908804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).