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

C31H37FN4O3 — CID 155132719

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

N-[2-[(2S)-2-(3-fluorophenyl)-5-(2-methylbutan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide (PubChem CID 155132719) has the molecular formula C31H37FN4O3 and a molecular weight of 532.66 g/mol. Its IUPAC name is N-[2-[(2S)-2-(3-fluorophenyl)-5-(2-methylbutan-2-yl)pyrrolidin-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-(2-methylbutan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide
• PubChem CID: 155132719
• Molecular Formula: C31H37FN4O3
• Molecular Weight: 532.66 g/mol
• Exact Mass: 532.28
• IUPAC Name: N-[2-[(2S)-2-(3-fluorophenyl)-5-(2-methylbutan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide
• SMILES: CCC(C)(C)C1CC[C@@H](c2cccc(F)c2)N1C(=O)CNC(=O)c1ccc(Cc2cc(C)n[nH]c2=O)c(C)c1
• InChI: InChI=1S/C31H37FN4O3/c1-6-31(4,5)27-13-12-26(22-8-7-9-25(32)17-22)36(27)28(37)18-33-29(38)23-11-10-21(19(2)14-23)16-24-15-20(3)34-35-30(24)39/h7-11,14-15,17,26-27H,6,12-13,16,18H2,1-5H3,(H,33,38)(H,35,39)/t26-,27?/m0/s1
• InChIKey: RWUOLLCUSCPMQK-QBHOUYDASA-N
• XLogP: 5.01
• TPSA: 95.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.66
LogP ≤ 5	5.01
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-(2-methylbutan-2-yl)pyrrolidin-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-(2-methylbutan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide (CID 155132719) is N-[2-[(2S)-2-(3-fluorophenyl)-5-(2-methylbutan-2-yl)pyrrolidin-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-(2-methylbutan-2-yl)pyrrolidin-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-(2-methylbutan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide is CCC(C)(C)C1CC[C@@H](c2cccc(F)c2)N1C(=O)CNC(=O)c1ccc(Cc2cc(C)n[nH]c2=O)c(C)c1.

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

The InChIKey is RWUOLLCUSCPMQK-QBHOUYDASA-N. The full InChI is InChI=1S/C31H37FN4O3/c1-6-31(4,5)27-13-12-26(22-8-7-9-25(32)17-22)36(27)28(37)18-33-29(38)23-11-10-21(19(2)14-23)16-24-15-20(3)34-35-30(24)39/h7-11,14-15,17,26-27H,6,12-13,16,18H2,1-5H3,(H,33,38)(H,35,39)/t26-,27?/m0/s1.

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

N-[2-[(2S)-2-(3-fluorophenyl)-5-(2-methylbutan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide has a molecular weight of 532.66 g/mol, XLogP of 5.01, 8 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-(2-methylbutan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide is sourced from PubChem (CID 155132719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).