2-fluoro-4-[(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

C36H44FN5O4 — CID 123449946

About 2-fluoro-4-[(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-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 123449946) has the molecular formula C36H44FN5O4 and a molecular weight of 629.78 g/mol. Its IUPAC name is 2-fluoro-4-[(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-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: 123449946
• Molecular Formula: C36H44FN5O4
• Molecular Weight: 629.78 g/mol
• Exact Mass: 629.34
• IUPAC Name: 2-fluoro-4-[(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: CC1CC(=O)N(Cc2cc(F)c(C(=O)NC3CCN(C4CCOCC4)CC3)cc2Oc2ccc(-c3ccc(C(C)C)nn3)cc2)C1
• InChI: InChI=1S/C36H44FN5O4/c1-23(2)32-8-9-33(40-39-32)25-4-6-29(7-5-25)46-34-20-30(31(37)19-26(34)22-42-21-24(3)18-35(42)43)36(44)38-27-10-14-41(15-11-27)28-12-16-45-17-13-28/h4-9,19-20,23-24,27-28H,10-18,21-22H2,1-3H3,(H,38,44)
• InChIKey: PSSBLWKLQXCZHW-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.78
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(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-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 123449946) is 2-fluoro-4-[(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-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-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 CC1CC(=O)N(Cc2cc(F)c(C(=O)NC3CCN(C4CCOCC4)CC3)cc2Oc2ccc(-c3ccc(C(C)C)nn3)cc2)C1.

What is the InChIKey of 2-fluoro-4-[(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 PSSBLWKLQXCZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44FN5O4/c1-23(2)32-8-9-33(40-39-32)25-4-6-29(7-5-25)46-34-20-30(31(37)19-26(34)22-42-21-24(3)18-35(42)43)36(44)38-27-10-14-41(15-11-27)28-12-16-45-17-13-28/h4-9,19-20,23-24,27-28H,10-18,21-22H2,1-3H3,(H,38,44).

What are the key properties of 2-fluoro-4-[(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-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 629.78 g/mol, XLogP of 5.94, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-4-[(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 123449946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).