About 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-morpholin-4-ylpyrrolo[2,3-b]pyridine-3-carboxamide
1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-morpholin-4-ylpyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 71008397) has the molecular formula C31H31FN6O4
and a molecular weight of 570.63 g/mol. Its IUPAC name is 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-morpholin-4-ylpyrrolo[2,3-b]pyridine-3-carboxamide.
Molecular Properties
| Compound Name | 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-morpholin-4-ylpyrrolo[2,3-b]pyridine-3-carboxamide |
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| PubChem CID | 71008397 |
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| Molecular Formula | C31H31FN6O4 |
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| Molecular Weight | 570.63 g/mol |
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| Exact Mass | 570.24 |
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| IUPAC Name | 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-morpholin-4-ylpyrrolo[2,3-b]pyridine-3-carboxamide |
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| SMILES | CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C(N)=O)c5ccc(N6CCOCC6)nc54)c3CO)ncc2c1 |
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| InChI | InChI=1S/C31H31FN6O4/c1-31(2,3)19-13-18-15-34-38(30(41)27(18)23(32)14-19)25-6-4-5-24(22(25)17-39)37-16-21(28(33)40)20-7-8-26(35-29(20)37)36-9-11-42-12-10-36/h4-8,13-16,39H,9-12,17H2,1-3H3,(H2,33,40) |
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| InChIKey | ITJZLDXJDGJCRX-UHFFFAOYSA-N |
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| XLogP | 3.59 |
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| TPSA | 128.50 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 570.63 |
| LogP ≤ 5 | 3.59 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-morpholin-4-ylpyrrolo[2,3-b]pyridine-3-carboxamide 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-morpholin-4-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-morpholin-4-ylpyrrolo[2,3-b]pyridine-3-carboxamide (CID 71008397) is 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-morpholin-4-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-morpholin-4-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-morpholin-4-ylpyrrolo[2,3-b]pyridine-3-carboxamide is CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C(N)=O)c5ccc(N6CCOCC6)nc54)c3CO)ncc2c1.
What is the InChIKey of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-morpholin-4-ylpyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is ITJZLDXJDGJCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN6O4/c1-31(2,3)19-13-18-15-34-38(30(41)27(18)23(32)14-19)25-6-4-5-24(22(25)17-39)37-16-21(28(33)40)20-7-8-26(35-29(20)37)36-9-11-42-12-10-36/h4-8,13-16,39H,9-12,17H2,1-3H3,(H2,33,40).
What are the key properties of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-morpholin-4-ylpyrrolo[2,3-b]pyridine-3-carboxamide?
1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-morpholin-4-ylpyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 570.63 g/mol, XLogP of 3.59, 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-morpholin-4-ylpyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 71008397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).