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

C37H46FN5O4 — CID 123304839

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

2-fluoro-N-[1-(2-hydroxy-2-methylcyclopentyl)piperidin-4-yl]-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide (PubChem CID 123304839) has the molecular formula C37H46FN5O4 and a molecular weight of 643.80 g/mol. Its IUPAC name is 2-fluoro-N-[1-(2-hydroxy-2-methylcyclopentyl)piperidin-4-yl]-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[1-(2-hydroxy-2-methylcyclopentyl)piperidin-4-yl]-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide
• PubChem CID: 123304839
• Molecular Formula: C37H46FN5O4
• Molecular Weight: 643.80 g/mol
• Exact Mass: 643.35
• IUPAC Name: 2-fluoro-N-[1-(2-hydroxy-2-methylcyclopentyl)piperidin-4-yl]-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide
• SMILES: CC1CC(=O)N(Cc2cc(F)c(C(=O)NC3CCN(C4CCCC4(C)O)CC3)cc2Oc2ccc(-c3ccc(C(C)C)nn3)cc2)C1
• InChI: InChI=1S/C37H46FN5O4/c1-23(2)31-11-12-32(41-40-31)25-7-9-28(10-8-25)47-33-20-29(30(38)19-26(33)22-43-21-24(3)18-35(43)44)36(45)39-27-13-16-42(17-14-27)34-6-5-15-37(34,4)46/h7-12,19-20,23-24,27,34,46H,5-6,13-18,21-22H2,1-4H3,(H,39,45)
• InChIKey: XULSTNOXAAGJMR-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 107.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.80
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-fluoro-N-[1-(2-hydroxy-2-methylcyclopentyl)piperidin-4-yl]-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide (CID 123304839) is 2-fluoro-N-[1-(2-hydroxy-2-methylcyclopentyl)piperidin-4-yl]-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide.

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

The canonical SMILES for 2-fluoro-N-[1-(2-hydroxy-2-methylcyclopentyl)piperidin-4-yl]-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide is CC1CC(=O)N(Cc2cc(F)c(C(=O)NC3CCN(C4CCCC4(C)O)CC3)cc2Oc2ccc(-c3ccc(C(C)C)nn3)cc2)C1.

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

The InChIKey is XULSTNOXAAGJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46FN5O4/c1-23(2)31-11-12-32(41-40-31)25-7-9-28(10-8-25)47-33-20-29(30(38)19-26(33)22-43-21-24(3)18-35(43)44)36(45)39-27-13-16-42(17-14-27)34-6-5-15-37(34,4)46/h7-12,19-20,23-24,27,34,46H,5-6,13-18,21-22H2,1-4H3,(H,39,45).

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

2-fluoro-N-[1-(2-hydroxy-2-methylcyclopentyl)piperidin-4-yl]-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide has a molecular weight of 643.80 g/mol, XLogP of 6.06, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[1-(2-hydroxy-2-methylcyclopentyl)piperidin-4-yl]-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide is sourced from PubChem (CID 123304839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).