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-carboxamide

C32H34FN7O3 — CID 71008297

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-carboxamide
SMILESCN1CCN(c2ccc3c(C(N)=O)cn(-c4cccc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4CO)c3n2)CC1
InChIInChI=1S/C32H34FN7O3/c1-32(2,3)20-14-19-16-35-40(31(43)28(19)24(33)15-20)26-7-5-6-25(23(26)18-41)39-17-22(29(34)42)21-8-9-27(36-30(21)39)38-12-10-37(4)11-13-38/h5-9,14-17,41H,10-13,18H2,1-4H3,(H2,34,42)
InChIKeyNTLHGZBIQWGWHF-UHFFFAOYSA-N
MW583.67 g/mol
LogP3.50
Rot. Bonds5

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-carboxamide

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-carboxamide (PubChem CID 71008297) has the molecular formula C32H34FN7O3 and a molecular weight of 583.67 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-carboxamide.

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-carboxamide
PubChem CID71008297
Molecular FormulaC32H34FN7O3
Molecular Weight583.67 g/mol
Exact Mass583.27
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-carboxamide
SMILESCN1CCN(c2ccc3c(C(N)=O)cn(-c4cccc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4CO)c3n2)CC1
InChIInChI=1S/C32H34FN7O3/c1-32(2,3)20-14-19-16-35-40(31(43)28(19)24(33)15-20)26-7-5-6-25(23(26)18-41)39-17-22(29(34)42)21-8-9-27(36-30(21)39)38-12-10-37(4)11-13-38/h5-9,14-17,41H,10-13,18H2,1-4H3,(H2,34,42)
InChIKeyNTLHGZBIQWGWHF-UHFFFAOYSA-N
XLogP3.50
TPSA122.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.67
LogP ≤ 53.50
H-Bond Donors ≤ 52
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-carboxamide?
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-carboxamide (CID 71008297) 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-carboxamide.
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-carboxamide?
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-carboxamide is CN1CCN(c2ccc3c(C(N)=O)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-carboxamide?
The InChIKey is NTLHGZBIQWGWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN7O3/c1-32(2,3)20-14-19-16-35-40(31(43)28(19)24(33)15-20)26-7-5-6-25(23(26)18-41)39-17-22(29(34)42)21-8-9-27(36-30(21)39)38-12-10-37(4)11-13-38/h5-9,14-17,41H,10-13,18H2,1-4H3,(H2,34,42).
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-carboxamide?
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-carboxamide has a molecular weight of 583.67 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 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-carboxamide is sourced from PubChem (CID 71008297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).