N-[2-[(2S)-2-(3-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide

C29H33FN4O3 — CID 155132859

About N-[2-[(2S)-2-(3-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide

N-[2-[(2S)-2-(3-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide (PubChem CID 155132859) has the molecular formula C29H33FN4O3 and a molecular weight of 504.61 g/mol. Its IUPAC name is N-[2-[(2S)-2-(3-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[(2S)-2-(3-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide
• PubChem CID: 155132859
• Molecular Formula: C29H33FN4O3
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.25
• IUPAC Name: N-[2-[(2S)-2-(3-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide
• SMILES: Cc1cc(Cc2ccc(C(=O)NCC(=O)N3C(C(C)C)CC[C@H]3c3cccc(F)c3)cc2C)c(=O)[nH]n1
• InChI: InChI=1S/C29H33FN4O3/c1-17(2)25-10-11-26(21-6-5-7-24(30)15-21)34(25)27(35)16-31-28(36)22-9-8-20(18(3)12-22)14-23-13-19(4)32-33-29(23)37/h5-9,12-13,15,17,25-26H,10-11,14,16H2,1-4H3,(H,31,36)(H,33,37)/t25?,26-/m0/s1
• InChIKey: HRHDDUABAMTNMJ-AMVUTOCUSA-N
• XLogP: 4.23
• TPSA: 95.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-(3-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide?

The IUPAC name of N-[2-[(2S)-2-(3-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide (CID 155132859) is N-[2-[(2S)-2-(3-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide.

What is the SMILES notation for N-[2-[(2S)-2-(3-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide?

The canonical SMILES for N-[2-[(2S)-2-(3-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide is Cc1cc(Cc2ccc(C(=O)NCC(=O)N3C(C(C)C)CC[C@H]3c3cccc(F)c3)cc2C)c(=O)[nH]n1.

What is the InChIKey of N-[2-[(2S)-2-(3-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide?

The InChIKey is HRHDDUABAMTNMJ-AMVUTOCUSA-N. The full InChI is InChI=1S/C29H33FN4O3/c1-17(2)25-10-11-26(21-6-5-7-24(30)15-21)34(25)27(35)16-31-28(36)22-9-8-20(18(3)12-22)14-23-13-19(4)32-33-29(23)37/h5-9,12-13,15,17,25-26H,10-11,14,16H2,1-4H3,(H,31,36)(H,33,37)/t25?,26-/m0/s1.

What are the key properties of N-[2-[(2S)-2-(3-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide?

N-[2-[(2S)-2-(3-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide has a molecular weight of 504.61 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2S)-2-(3-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide is sourced from PubChem (CID 155132859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).