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

C33H25ClFN5O2 — CID 71008253

IUPAC1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(2-chlorophenyl)pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C#N)c5ccc(-c6ccccc6Cl)nc54)c3CO)ncc2c1
InChIInChI=1S/C33H25ClFN5O2/c1-33(2,3)21-13-19-16-37-40(32(42)30(19)26(35)14-21)29-10-6-9-28(24(29)18-41)39-17-20(15-36)22-11-12-27(38-31(22)39)23-7-4-5-8-25(23)34/h4-14,16-17,41H,18H2,1-3H3
InChIKeyZEXSWBWXWVTEMV-UHFFFAOYSA-N
MW578.05 g/mol
LogP6.85
Rot. Bonds4

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

1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(2-chlorophenyl)pyrrolo[2,3-b]pyridine-3-carbonitrile (PubChem CID 71008253) has the molecular formula C33H25ClFN5O2 and a molecular weight of 578.05 g/mol. Its IUPAC name is 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(2-chlorophenyl)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-(2-chlorophenyl)pyrrolo[2,3-b]pyridine-3-carbonitrile
PubChem CID71008253
Molecular FormulaC33H25ClFN5O2
Molecular Weight578.05 g/mol
Exact Mass577.17
IUPAC Name1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(2-chlorophenyl)pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C#N)c5ccc(-c6ccccc6Cl)nc54)c3CO)ncc2c1
InChIInChI=1S/C33H25ClFN5O2/c1-33(2,3)21-13-19-16-37-40(32(42)30(19)26(35)14-21)29-10-6-9-28(24(29)18-41)39-17-20(15-36)22-11-12-27(38-31(22)39)23-7-4-5-8-25(23)34/h4-14,16-17,41H,18H2,1-3H3
InChIKeyZEXSWBWXWVTEMV-UHFFFAOYSA-N
XLogP6.85
TPSA96.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.05
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-(2-chlorophenyl)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-(2-chlorophenyl)pyrrolo[2,3-b]pyridine-3-carbonitrile (CID 71008253) is 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(2-chlorophenyl)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-(2-chlorophenyl)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-(2-chlorophenyl)pyrrolo[2,3-b]pyridine-3-carbonitrile is CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C#N)c5ccc(-c6ccccc6Cl)nc54)c3CO)ncc2c1.
What is the InChIKey of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(2-chlorophenyl)pyrrolo[2,3-b]pyridine-3-carbonitrile?
The InChIKey is ZEXSWBWXWVTEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25ClFN5O2/c1-33(2,3)21-13-19-16-37-40(32(42)30(19)26(35)14-21)29-10-6-9-28(24(29)18-41)39-17-20(15-36)22-11-12-27(38-31(22)39)23-7-4-5-8-25(23)34/h4-14,16-17,41H,18H2,1-3H3.
What are the key properties of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(2-chlorophenyl)pyrrolo[2,3-b]pyridine-3-carbonitrile?
1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(2-chlorophenyl)pyrrolo[2,3-b]pyridine-3-carbonitrile has a molecular weight of 578.05 g/mol, XLogP of 6.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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-(2-chlorophenyl)pyrrolo[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 71008253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).