1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(4-methylpiperazin-1-yl)pyrrolo[2,3-b]pyridine-3-carbonitrile

C32H32FN7O2 — CID 71008043

IUPAC1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(4-methylpiperazin-1-yl)pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCN1CCN(c2ccc3c(C#N)cn(-c4cccc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4CO)c3n2)CC1
InChIInChI=1S/C32H32FN7O2/c1-32(2,3)22-14-20-17-35-40(31(42)29(20)25(33)15-22)27-7-5-6-26(24(27)19-41)39-18-21(16-34)23-8-9-28(36-30(23)39)38-12-10-37(4)11-13-38/h5-9,14-15,17-18,41H,10-13,19H2,1-4H3
InChIKeySDHVHAHYCHOEHC-UHFFFAOYSA-N
MW565.65 g/mol
LogP4.28
Rot. Bonds4

About 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(4-methylpiperazin-1-yl)pyrrolo[2,3-b]pyridine-3-carbonitrile

1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(4-methylpiperazin-1-yl)pyrrolo[2,3-b]pyridine-3-carbonitrile (PubChem CID 71008043) has the molecular formula C32H32FN7O2 and a molecular weight of 565.65 g/mol. Its IUPAC name is 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)pyrrolo[2,3-b]pyridine-3-carbonitrile
PubChem CID71008043
Molecular FormulaC32H32FN7O2
Molecular Weight565.65 g/mol
Exact Mass565.26
IUPAC Name1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(4-methylpiperazin-1-yl)pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCN1CCN(c2ccc3c(C#N)cn(-c4cccc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4CO)c3n2)CC1
InChIInChI=1S/C32H32FN7O2/c1-32(2,3)22-14-20-17-35-40(31(42)29(20)25(33)15-22)27-7-5-6-26(24(27)19-41)39-18-21(16-34)23-8-9-28(36-30(23)39)38-12-10-37(4)11-13-38/h5-9,14-15,17-18,41H,10-13,19H2,1-4H3
InChIKeySDHVHAHYCHOEHC-UHFFFAOYSA-N
XLogP4.28
TPSA103.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.65
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)pyrrolo[2,3-b]pyridine-3-carbonitrile (CID 71008043) is 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)pyrrolo[2,3-b]pyridine-3-carbonitrile is CN1CCN(c2ccc3c(C#N)cn(-c4cccc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4CO)c3n2)CC1.
What is the InChIKey of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(4-methylpiperazin-1-yl)pyrrolo[2,3-b]pyridine-3-carbonitrile?
The InChIKey is SDHVHAHYCHOEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN7O2/c1-32(2,3)22-14-20-17-35-40(31(42)29(20)25(33)15-22)27-7-5-6-26(24(27)19-41)39-18-21(16-34)23-8-9-28(36-30(23)39)38-12-10-37(4)11-13-38/h5-9,14-15,17-18,41H,10-13,19H2,1-4H3.
What are the key properties of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(4-methylpiperazin-1-yl)pyrrolo[2,3-b]pyridine-3-carbonitrile?
1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(4-methylpiperazin-1-yl)pyrrolo[2,3-b]pyridine-3-carbonitrile has a molecular weight of 565.65 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 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-(4-methylpiperazin-1-yl)pyrrolo[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 71008043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).