1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-piperazin-1-ylpyrrolo[2,3-b]pyridine-3-carboxamide

C31H32FN7O3 — CID 71015666

IUPAC1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-piperazin-1-ylpyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C(N)=O)c5ccc(N6CCNCC6)nc54)c3CO)ncc2c1
InChIInChI=1S/C31H32FN7O3/c1-31(2,3)19-13-18-15-35-39(30(42)27(18)23(32)14-19)25-6-4-5-24(22(25)17-40)38-16-21(28(33)41)20-7-8-26(36-29(20)38)37-11-9-34-10-12-37/h4-8,13-16,34,40H,9-12,17H2,1-3H3,(H2,33,41)
InChIKeySQPPLFAGEKCBBI-UHFFFAOYSA-N
MW569.64 g/mol
LogP3.16
Rot. Bonds5

About 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-piperazin-1-ylpyrrolo[2,3-b]pyridine-3-carboxamide

1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-piperazin-1-ylpyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 71015666) has the molecular formula C31H32FN7O3 and a molecular weight of 569.64 g/mol. Its IUPAC name is 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-piperazin-1-ylpyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-piperazin-1-ylpyrrolo[2,3-b]pyridine-3-carboxamide
PubChem CID71015666
Molecular FormulaC31H32FN7O3
Molecular Weight569.64 g/mol
Exact Mass569.26
IUPAC Name1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-piperazin-1-ylpyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C(N)=O)c5ccc(N6CCNCC6)nc54)c3CO)ncc2c1
InChIInChI=1S/C31H32FN7O3/c1-31(2,3)19-13-18-15-35-39(30(42)27(18)23(32)14-19)25-6-4-5-24(22(25)17-40)38-16-21(28(33)41)20-7-8-26(36-29(20)38)37-11-9-34-10-12-37/h4-8,13-16,34,40H,9-12,17H2,1-3H3,(H2,33,41)
InChIKeySQPPLFAGEKCBBI-UHFFFAOYSA-N
XLogP3.16
TPSA131.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.64
LogP ≤ 53.16
H-Bond Donors ≤ 53
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-piperazin-1-ylpyrrolo[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-piperazin-1-ylpyrrolo[2,3-b]pyridine-3-carboxamide (CID 71015666) is 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-piperazin-1-ylpyrrolo[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-piperazin-1-ylpyrrolo[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-piperazin-1-ylpyrrolo[2,3-b]pyridine-3-carboxamide is CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C(N)=O)c5ccc(N6CCNCC6)nc54)c3CO)ncc2c1.
What is the InChIKey of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-piperazin-1-ylpyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is SQPPLFAGEKCBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN7O3/c1-31(2,3)19-13-18-15-35-39(30(42)27(18)23(32)14-19)25-6-4-5-24(22(25)17-40)38-16-21(28(33)41)20-7-8-26(36-29(20)38)37-11-9-34-10-12-37/h4-8,13-16,34,40H,9-12,17H2,1-3H3,(H2,33,41).
What are the key properties of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-piperazin-1-ylpyrrolo[2,3-b]pyridine-3-carboxamide?
1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-piperazin-1-ylpyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 569.64 g/mol, XLogP of 3.16, 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-piperazin-1-ylpyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 71015666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).