2-fluoro-4-[(4-hydroxy-4-methyl-2-oxopyrrolidin-1-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide

C36H44FN5O5 — CID 118465431

About 2-fluoro-4-[(4-hydroxy-4-methyl-2-oxopyrrolidin-1-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide

2-fluoro-4-[(4-hydroxy-4-methyl-2-oxopyrrolidin-1-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide (PubChem CID 118465431) has the molecular formula C36H44FN5O5 and a molecular weight of 645.78 g/mol. Its IUPAC name is 2-fluoro-4-[(4-hydroxy-4-methyl-2-oxopyrrolidin-1-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-4-[(4-hydroxy-4-methyl-2-oxopyrrolidin-1-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide
• PubChem CID: 118465431
• Molecular Formula: C36H44FN5O5
• Molecular Weight: 645.78 g/mol
• Exact Mass: 645.33
• IUPAC Name: 2-fluoro-4-[(4-hydroxy-4-methyl-2-oxopyrrolidin-1-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide
• SMILES: CC(C)c1ccc(-c2ccc(Oc3cc(C(=O)NC4CCN(C5CCOCC5)CC4)c(F)cc3CN3CC(C)(O)CC3=O)cc2)nn1
• InChI: InChI=1S/C36H44FN5O5/c1-23(2)31-8-9-32(40-39-31)24-4-6-28(7-5-24)47-33-19-29(30(37)18-25(33)21-42-22-36(3,45)20-34(42)43)35(44)38-26-10-14-41(15-11-26)27-12-16-46-17-13-27/h4-9,18-19,23,26-27,45H,10-17,20-22H2,1-3H3,(H,38,44)
• InChIKey: DZWMXKXPCPVHJX-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 117.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.78
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(4-hydroxy-4-methyl-2-oxopyrrolidin-1-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide?

The IUPAC name of 2-fluoro-4-[(4-hydroxy-4-methyl-2-oxopyrrolidin-1-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide (CID 118465431) is 2-fluoro-4-[(4-hydroxy-4-methyl-2-oxopyrrolidin-1-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide.

What is the SMILES notation for 2-fluoro-4-[(4-hydroxy-4-methyl-2-oxopyrrolidin-1-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide?

The canonical SMILES for 2-fluoro-4-[(4-hydroxy-4-methyl-2-oxopyrrolidin-1-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide is CC(C)c1ccc(-c2ccc(Oc3cc(C(=O)NC4CCN(C5CCOCC5)CC4)c(F)cc3CN3CC(C)(O)CC3=O)cc2)nn1.

What is the InChIKey of 2-fluoro-4-[(4-hydroxy-4-methyl-2-oxopyrrolidin-1-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide?

The InChIKey is DZWMXKXPCPVHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44FN5O5/c1-23(2)31-8-9-32(40-39-31)24-4-6-28(7-5-24)47-33-19-29(30(37)18-25(33)21-42-22-36(3,45)20-34(42)43)35(44)38-26-10-14-41(15-11-26)27-12-16-46-17-13-27/h4-9,18-19,23,26-27,45H,10-17,20-22H2,1-3H3,(H,38,44).

What are the key properties of 2-fluoro-4-[(4-hydroxy-4-methyl-2-oxopyrrolidin-1-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide?

2-fluoro-4-[(4-hydroxy-4-methyl-2-oxopyrrolidin-1-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide has a molecular weight of 645.78 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-4-[(4-hydroxy-4-methyl-2-oxopyrrolidin-1-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide is sourced from PubChem (CID 118465431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).