1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(1,2-dihydroxyethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile

C29H26FN5O4 — CID 71008288

IUPAC1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(1,2-dihydroxyethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C#N)c5ccc(C(O)CO)nc54)c3CO)ncc2c1
InChIInChI=1S/C29H26FN5O4/c1-29(2,3)18-9-16-12-32-35(28(39)26(16)21(30)10-18)24-6-4-5-23(20(24)14-36)34-13-17(11-31)19-7-8-22(25(38)15-37)33-27(19)34/h4-10,12-13,25,36-38H,14-15H2,1-3H3
InChIKeyYABMBTJDXRTJDV-UHFFFAOYSA-N
MW527.56 g/mol
LogP3.55
Rot. Bonds5

About 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(1,2-dihydroxyethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile

1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(1,2-dihydroxyethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile (PubChem CID 71008288) has the molecular formula C29H26FN5O4 and a molecular weight of 527.56 g/mol. Its IUPAC name is 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(1,2-dihydroxyethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(1,2-dihydroxyethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile
PubChem CID71008288
Molecular FormulaC29H26FN5O4
Molecular Weight527.56 g/mol
Exact Mass527.20
IUPAC Name1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(1,2-dihydroxyethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C#N)c5ccc(C(O)CO)nc54)c3CO)ncc2c1
InChIInChI=1S/C29H26FN5O4/c1-29(2,3)18-9-16-12-32-35(28(39)26(16)21(30)10-18)24-6-4-5-23(20(24)14-36)34-13-17(11-31)19-7-8-22(25(38)15-37)33-27(19)34/h4-10,12-13,25,36-38H,14-15H2,1-3H3
InChIKeyYABMBTJDXRTJDV-UHFFFAOYSA-N
XLogP3.55
TPSA137.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.56
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(1,2-dihydroxyethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(1,2-dihydroxyethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile?
The IUPAC name of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(1,2-dihydroxyethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile (CID 71008288) is 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(1,2-dihydroxyethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(1,2-dihydroxyethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(1,2-dihydroxyethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile is CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C#N)c5ccc(C(O)CO)nc54)c3CO)ncc2c1.
What is the InChIKey of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(1,2-dihydroxyethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile?
The InChIKey is YABMBTJDXRTJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN5O4/c1-29(2,3)18-9-16-12-32-35(28(39)26(16)21(30)10-18)24-6-4-5-23(20(24)14-36)34-13-17(11-31)19-7-8-22(25(38)15-37)33-27(19)34/h4-10,12-13,25,36-38H,14-15H2,1-3H3.
What are the key properties of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(1,2-dihydroxyethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile?
1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(1,2-dihydroxyethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile has a molecular weight of 527.56 g/mol, XLogP of 3.55, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(1,2-dihydroxyethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 71008288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).